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287 288 289 291 292 293
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REACTION SYSTEM RORP COEFF
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STUDYTABLE NAME TYPE TASKLIST JOBHANDLE
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variable 17
PROPERTY PROTOCOL
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variable 187
231 232 233 235 236 237 239 240 241 243 244 245 247 248 249 251 252 253 254 255 256 258 259 260 261 262 263 265 266 267 268 269 270 272 273 274 275 276 277 279 280 281 282 283 284 294 295
variable 65
VALUE STRUCTURE PROTOCOL PROPERTYDEFINITION CALCULATION CONFORMER
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TIMESTAMP CONSTRAINTS ENVIRONMENT NAME MSISMILES CHARGE FORMULA OWNER SPINSTATE CONFORMER
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STOREDUNITS DEFAULTUNITS SECTION NAME TYPE
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1 structure 2 {atom names} 3 {atom symbols} 192 {cvff atom types} 193 {cff91 atom types} 140 IP 194 {cff95 atom types} 6 E(total) 141 MOPAC-HofF 195 {pcff atom types} 7 E(binding) 142 E(electronic) 196 {cvff charges} 143 E(repulsion) 8 E(homo) 197 {cff91 charges} 9 {Hirshfeld charges} 10 {Mulliken charges} 198 {cff95 charges} 11 {force constants} 199 {pcff charges} 212 E(ff)
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1 STRUCTURAL 2 ATOMIC 3 ATOMIC 192 ATOM 193 ATOM 140 MOLECULE 194 ATOM 6 {MOLECULE REACTION} 141 {MOLECULE REACTION} 195 ATOM 7 {MOLECULE REACTION} 142 {MOLECULE REACTION} 196 ATOM 143 {MOLECULE REACTION} 8 MOLECULE 197 ATOM 9 ATOM 10 ATOM 198 ATOM 11 {} 199 ATOM 212 MOLECULE
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DESCRIPTION PROGRAM DEFINITION NAME
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152 MOPAC 116 DMol 100 DMol 36 DMol 217 Discover 200 Cerius2 20 DMol 92 DMol 4 {} 221 Discover 203 Cerius2 76 DMol 176 MOPAC 60 DMol 160 MOPAC 124 DMol 206 Cerius2 44 DMol 225 Discover 144 MOPAC 108 DMol 28 DMol 209 Cerius2 12 DMol 84 DMol 184 MOPAC 213 Discover 132 DMol 68 DMol 168 MOPAC 52 DMol
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152 {{Archive 1.1} {MOPAC_Protocol MOPAC_Protocol 1.0} {variable 13} MOPAC/PM3-RHF {variable 5} MOPAC {variable 1} 6 {variable 1218} {
A restricted Hartree-Fock (RHF) calculation using the PM3 Hamiltonian.

RHF guarantees that the spin state is pure, i.e. a triplet is indeed 
a triplet. However, this can cause some problems. For example, RHF 
typically gives a poor description of bond-breaking. The simplest 
example is H2, which in an RHF description must dissociate to H+ + H-.

The PM3 Hamiltonian is parameterized for the following elements:
	H                                                  * 
	*  Be                               *  C  N  O  F  * 
	Na Mg                               Al Si P  S  Cl * 
	K  *  *  *  *  *  *  *  *  *  *  Zn Ga Ge As Se Br * 
	Rb *  *  *  *  *  *  *  *  *  *  Cd In Sn Sb Te I  * 
	*  *  *  *  *  *  *  *  *  *  *  Hg Tl Pb Bi *  *  * 
	*  *  *  * 

The major references are:
  "Optimization of Parameters for Semi-Empirical Methods I-Method",
  J.J.P. Stewart, J. Comp. Chem., 10, 221 (1989). 

  "Optimization of Parameters for Semi-Empirical Methods II-Applications",
  J.J.P. Stewart, J. Comp. Chem., 10, 221 (1989).

  "Optimization of Parameters for Semi-Empirical Methods III-Extension
  of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb,
  and Bi", J.J.P. Stewart, J. Comp. Chem., 
} {variable 15} {PM3 GEO-OK NOMM} {variable 107} {
    E(total)
    IP
    MOPAC-HofF
    structure
    E(electronic)
    E(repulsion)
    "force constants"
}} 116 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 22} DMol/gga(p91)/dnp-fine {variable 4} DMol {variable 3} 3.0 {variable 2470} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew-Wang 91 GGA [GGA(P91)] functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a fine
grid. This is an extremely good grid, but causes the calculations to
take longer. It is not recommended for routine use, but can be used to
check calculations with other grids, or if it essential that the
results be extremely accurate.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 100 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 24} DMol/gga(p91)/dnp-coarse {variable 4} DMol {variable 3} 3.0 {variable 2567} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew-Wang 91 GGA [GGA(P91)] functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a coarse
grid. This speeds up the calculation considerably at the expense of
accuracy. This grid is quite satisfactory for structures but may not
be accurate enough for detailed energetics. If is intended to be used
with the smaller basis sets for fast calculations, and is probably not
worthwhile using with the most extensive basis sets.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 36 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 19} DMol/pwc/dnd-medium {variable 4} DMol {variable 3} 3.0 {variable 2738} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew_Wang 91 (PWC) local functional.

This protocol uses a double-numeric plus D's on non-hydrogen atoms
(DND) basis set. It is a DN basis with additional polarization
functions (e.g. a set of d-orbitals on Carbon). This is an excellent
basis, representing a compromize between the cost of the calculation
and the accuracy of the results. Since it does not have an augmented
description for Hydrogen atoms, A DNP basis should be used if the
sructure and energetics are likely to depend on hydrogen atoms,
e.g. hydrogen bonds, close contacts, or any reaction with a hydrogen
shift. 

The numerical grid used for the integrations in DMol is a medium
grid. This is the typical grid used in DMol calculations. For a
faster, but less accurate calcualtion, you should consider the coarse
grid. For very accurate calculations, consider using a fine grid with
an extensive basis set (e.g. DNP)
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 217 {{Archive 1.1} {Discover_Protocol Discover_Protocol 1.8} {variable 14} Discover/CFF91 {variable 8} Discover {variable 4} 97.0 {variable 374} {
A forcefield calculation using the CFF91 forcefield..

This calculation is suitable for systems with up to 500-1000 atoms. CFF91
gives excellent structures and vibrational frequencies for peptide/protein and
a wide range of general organic molecules. As with most forcefields, relative
energies are only meaningful for isomers. CFF91 energies are not useful for
reactions.
} {variable 79} { begin forcefield = cff91
 forcefield nonbond vdw summation_method = no_cutoff } {variable 47} {
    E(ff)
    structure
    "force constants"
} {variable 5} cff91} 200 {{Archive 1.1} {Cerius2_Protocol Cerius2_Protocol 1.4} {variable 15} AtomTyping/CVFF {variable 7} Cerius2 {variable 3} 3.5 {variable 24} {No description available} {variable 155} {
FILES/LOAD_FORMAT  MSI
FILES/LOAD  "%p.msi"
CDISCOVER/FORCEFIELD  CVFF
CDISCOVER/ATOM_TYPE
CDISCOVER/CHARGE_GROUP
FILES/SAVE_FORMAT  CAR
FILES/SAVE  "%p"
} {variable 32} {"cvff atom types" "cvff charges"}} 20 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 18} DMol/pwc/dn-medium {variable 4} DMol {variable 3} 3.0 {variable 2679} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew_Wang 91 (PWC) local functional.

This protocol uses a double-numeric (DN) basis set. A DN basis has two
basis functions for each occupied valence orbital, plus one for each
core orbital. Thus, for carbon, it has one S orbital for the 1S, and
two each for the 2S, 2Px, 2Py and 2Pz. This is a good basis, but a
more extensive basis such as DND or DNP may be required if there is
unusual bonding, strained angles, or for detailed energetics. A DN
basis is most appropriate for quick surveys of structures and energetics.

The numerical grid used for the integrations in DMol is a medium
grid. This is the typical grid used in DMol calculations. For a
faster, but less accurate calcualtion, you should consider the coarse
grid. For very accurate calculations, consider using a fine grid with
an extensive basis set (e.g. DNP)
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 92 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 24} DMol/gga(p91)/dnd-medium {variable 4} DMol {variable 3} 3.0 {variable 2741} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew-Wang 91 GGA [GGA(P91)] functional.

This protocol uses a double-numeric plus D's on non-hydrogen atoms
(DND) basis set. It is a DN basis with additional polarization
functions (e.g. a set of d-orbitals on Carbon). This is an excellent
basis, representing a compromize between the cost of the calculation
and the accuracy of the results. Since it does not have an augmented
description for Hydrogen atoms, A DNP basis should be used if the
sructure and energetics are likely to depend on hydrogen atoms,
e.g. hydrogen bonds, close contacts, or any reaction with a hydrogen
shift. 

The numerical grid used for the integrations in DMol is a medium
grid. This is the typical grid used in DMol calculations. For a
faster, but less accurate calcualtion, you should consider the coarse
grid. For very accurate calculations, consider using a fine grid with
an extensive basis set (e.g. DNP)
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 4 {{Archive 1.1} {Protocol Protocol 2.0} {variable 17} {initial structure} {variable 0} {} {variable 0} {} {variable 127} {
The initial structure entered into the database. This can always
be used to start an optimization. It is guaranteed to exist.
}} 221 {{Archive 1.1} {Discover_Protocol Discover_Protocol 1.8} {variable 13} Discover/PCFF {variable 8} Discover {variable 4} 97.0 {variable 379} {
A forcefield calculation using the PCFF forcefield..

This calculation is suitable for systems with up to 500-1000 atoms. PCFF gives
excellent structures and vibrational frequencies for polymers, carbohydrate,
and a wide range of general organic molecules. As with most forcefields,
relative energies are only meaningful for isomers. PCFF energies are not
useful for reactions.
} {variable 78} { begin forcefield = pcff
 forcefield nonbond vdw summation_method = no_cutoff } {variable 47} {
    E(ff)
    structure
    "force constants"
} {variable 4} pcff} 203 {{Archive 1.1} {Cerius2_Protocol Cerius2_Protocol 1.4} {variable 16} AtomTyping/CFF91 {variable 7} Cerius2 {variable 3} 3.5 {variable 24} {No description available} {variable 156} {
FILES/LOAD_FORMAT  MSI
FILES/LOAD  "%p.msi"
CDISCOVER/FORCEFIELD  CFF91
CDISCOVER/ATOM_TYPE
CDISCOVER/CHARGE_GROUP
FILES/SAVE_FORMAT  CAR
FILES/SAVE  "%p"
} {variable 34} {"cff91 atom types" "cff91 charges"}} 76 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 23} DMol/gga(p91)/dn-medium {variable 4} DMol {variable 3} 3.0 {variable 2682} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew-Wang 91 GGA [GGA(P91)] functional.

This protocol uses a double-numeric (DN) basis set. A DN basis has two
basis functions for each occupied valence orbital, plus one for each
core orbital. Thus, for carbon, it has one S orbital for the 1S, and
two each for the 2S, 2Px, 2Py and 2Pz. This is a good basis, but a
more extensive basis such as DND or DNP may be required if there is
unusual bonding, strained angles, or for detailed energetics. A DN
basis is most appropriate for quick surveys of structures and energetics.

The numerical grid used for the integrations in DMol is a medium
grid. This is the typical grid used in DMol calculations. For a
faster, but less accurate calcualtion, you should consider the coarse
grid. For very accurate calculations, consider using a fine grid with
an extensive basis set (e.g. DNP)
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 176 {{Archive 1.1} {MOPAC_Protocol MOPAC_Protocol 1.0} {variable 13} MOPAC/PM3-UHF {variable 5} MOPAC {variable 1} 6 {variable 1397} {
An unrestricted Hartree-Fock (UHF) calculation using the PM3 Hamiltonian.

UHF does not guarantee that the spin state is pure, i.e. a triplet
will typically be contaminated with other spin states. For the PM3
Hamiltonian it is often the case that closed shell singlets give
somewhat different energies within the UHF and RHF descriptions.

UHF typically gives the correct dissociation limit, although the 
path in the middle may be wrong.The simplest example is H2, which
in an UHF description dissociates correctly to H. + H.

The PM3 Hamiltonian is parameterized for the following elements:
	H                                                  * 
	*  Be                               *  C  N  O  F  * 
	Na Mg                               Al Si P  S  Cl * 
	K  *  *  *  *  *  *  *  *  *  *  Zn Ga Ge As Se Br * 
	Rb *  *  *  *  *  *  *  *  *  *  Cd In Sn Sb Te I  * 
	*  *  *  *  *  *  *  *  *  *  *  Hg Tl Pb Bi *  *  * 
	*  *  *  * 

The major references are:
  "Optimization of Parameters for Semi-Empirical Methods I-Method",
  J.J.P. Stewart, J. Comp. Chem., 10, 221 (1989). 

  "Optimization of Parameters for Semi-Empirical Methods II-Applications",
  J.J.P. Stewart, J. Comp. Chem., 10, 221 (1989).

  "Optimization of Parameters for Semi-Empirical Methods III-Extension
  of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb,
  and Bi", J.J.P. Stewart, J. Comp. Chem., 
} {variable 19} {PM3 UHF GEO-OK NOMM} {variable 107} {
    E(total)
    IP
    MOPAC-HofF
    structure
    E(electronic)
    E(repulsion)
    "force constants"
}} 60 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 17} DMol/pwc/dnp-fine {variable 4} DMol {variable 3} 3.0 {variable 2467} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew_Wang 91 (PWC) local functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a fine
grid. This is an extremely good grid, but causes the calculations to
take longer. It is not recommended for routine use, but can be used to
check calculations with other grids, or if it essential that the
results be extremely accurate.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 160 {{Archive 1.1} {MOPAC_Protocol MOPAC_Protocol 1.0} {variable 14} MOPAC/MNDO-RHF {variable 5} MOPAC {variable 1} 6 {variable 946} {
A restricted Hartree-Fock (RHF) calculation using the MNDO Hamiltonian.

RHF guarantees that the spin state is pure, i.e. a triplet is indeed 
a triplet. However, this can cause some problems. For example, RHF 
typically gives a poor description of bond-breaking. The simplest 
example is H2, which in an RHF description must dissociate to H+ + H-.

The MNDO Hamiltonian is parameterized for the following elements:
	*                                                  He
	Li *                                B  C  N  O  F  * 
	Na *                                Al Si P  S  Cl * 
	K  *  *  *  *  *  *  *  *  *  *  Zn *  Ge *  *  Br * 
	Rb *  *  *  *  *  *  *  *  *  *  *  *  Sn *  *  I  * 
	*  *  *  *  *  *  *  *  *  *  *  Hg *  Pb *  *  *  * 
	*  *  *  *  

The major reference for MNDO is:
  "Ground States of Molecules. 38. The MNDO Method. Approximations
  and Parameters." M.J.S. Dewar and W. Thiels, J. Am. Chem. Soc., 99,
  4899 (1977)
} {variable 16} {MNDO GEO-OK NOMM} {variable 107} {
    E(total)
    IP
    MOPAC-HofF
    structure
    E(electronic)
    E(repulsion)
    "force constants"
}} 124 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 18} DMol/bp/dnp-medium {variable 4} DMol {variable 3} 3.0 {variable 2496} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocols uses the Becke 88 exchange and Perdew-Wang correlation
(BP) functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a medium
grid. This is the typical grid used in DMol calculations. For a
faster, but less accurate calcualtion, you should consider the coarse
grid. For very accurate calculations, consider using a fine grid with
an extensive basis set (e.g. DNP)
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 206 {{Archive 1.1} {Cerius2_Protocol Cerius2_Protocol 1.4} {variable 16} AtomTyping/CFF95 {variable 7} Cerius2 {variable 3} 3.5 {variable 24} {No description available} {variable 156} {
FILES/LOAD_FORMAT  MSI
FILES/LOAD  "%p.msi"
CDISCOVER/FORCEFIELD  CFF95
CDISCOVER/ATOM_TYPE
CDISCOVER/CHARGE_GROUP
FILES/SAVE_FORMAT  CAR
FILES/SAVE  "%p"
} {variable 34} {"cff95 atom types" "cff95 charges"}} 44 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 19} DMol/pwc/dnp-coarse {variable 4} DMol {variable 3} 3.0 {variable 2564} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew_Wang 91 (PWC) local functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a coarse
grid. This speeds up the calculation considerably at the expense of
accuracy. This grid is quite satisfactory for structures but may not
be accurate enough for detailed energetics. If is intended to be used
with the smaller basis sets for fast calculations, and is probably not
worthwhile using with the most extensive basis sets.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 225 {{Archive 1.1} {Discover_Protocol Discover_Protocol 1.8} {variable 14} Discover/CFF95 {variable 8} Discover {variable 4} 97.0 {variable 393} {
A forcefield calculation using the CFF95 forcefield..

This calculation is suitable for systems with up to 500-1000 atoms. CFF95
gives excellent structures and vibrational frequencies for dna, carbohydrate,
peptide/protein and a wide range of general organic molecules. As with most
forcefields, relative energies are only meaningful for isomers. CFF95 energies
are not useful for reactions.
} {variable 83} { begin forcefield = cff/cff95
 forcefield nonbond vdw summation_method = no_cutoff } {variable 47} {
    E(ff)
    structure
    "force constants"
} {variable 5} cff95} 144 {{Archive 1.1} {MOPAC_Protocol MOPAC_Protocol 1.0} {variable 13} MOPAC/AM1-RHF {variable 5} MOPAC {variable 1} 6 {variable 952} {
A restricted Hartree-Fock (RHF) calculation using the AM1 Hamiltonian.

RHF guarantees that the spin state is pure, i.e. a triplet is indeed 
a triplet. However, this can cause some problems. For example, RHF 
typically gives a poor description of bond-breaking. The simplest 
example is H2, which in an RHF description must dissociate to H+ + H-.

The AM1 Hamiltonian is parameterized for the following elements:

	H                                                  *
	*  *                                B  C  N  O  F  *
	Na *                                Al Si P  S  Cl *
	K  *  *  *  *  *  *  *  *  *  *  Zn *  Ge *  *  Br *
	Rb *  *  *  *  *  *  *  *  *  *  *  *  Sn *  *  I  *
	*  *  *  *  *  *  *  *  *  *  *  Hg *  *  *  *  *  *
	*  *  *  * 

The major reference is:
  "AM1: A New General Purpose Quantum Mechanical Molecular Model", 
  M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, 
  J. Am. Chem. Soc., 107, 3902-3909 (1985)
} {variable 15} {AM1 GEO-OK NOMM} {variable 107} {
    E(total)
    IP
    MOPAC-HofF
    structure
    E(electronic)
    E(repulsion)
    "force constants"
}} 108 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 24} DMol/gga(p91)/dnp-medium {variable 4} DMol {variable 3} 3.0 {variable 2474} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew-Wang 91 GGA [GGA(P91)] functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a medium
grid. This is the typical grid used in DMol calculations. For a
faster, but less accurate calcualtion, you should consider the coarse
grid. For very accurate calculations, consider using a fine grid with
an extensive basis set (e.g. DNP)
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 28 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 19} DMol/pwc/dnd-coarse {variable 4} DMol {variable 3} 3.0 {variable 2831} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew_Wang 91 (PWC) local functional.

This protocol uses a double-numeric plus D's on non-hydrogen atoms
(DND) basis set. It is a DN basis with additional polarization
functions (e.g. a set of d-orbitals on Carbon). This is an excellent
basis, representing a compromize between the cost of the calculation
and the accuracy of the results. Since it does not have an augmented
description for Hydrogen atoms, A DNP basis should be used if the
sructure and energetics are likely to depend on hydrogen atoms,
e.g. hydrogen bonds, close contacts, or any reaction with a hydrogen
shift. 

The numerical grid used for the integrations in DMol is a coarse
grid. This speeds up the calculation considerably at the expense of
accuracy. This grid is quite satisfactory for structures but may not
be accurate enough for detailed energetics. If is intended to be used
with the smaller basis sets for fast calculations, and is probably not
worthwhile using with the most extensive basis sets.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 209 {{Archive 1.1} {Cerius2_Protocol Cerius2_Protocol 1.4} {variable 15} AtomTyping/PCFF {variable 7} Cerius2 {variable 3} 3.5 {variable 24} {No description available} {variable 155} {
FILES/LOAD_FORMAT  MSI
FILES/LOAD  "%p.msi"
CDISCOVER/FORCEFIELD  PCFF
CDISCOVER/ATOM_TYPE
CDISCOVER/CHARGE_GROUP
FILES/SAVE_FORMAT  CAR
FILES/SAVE  "%p"
} {variable 32} {"pcff atom types" "pcff charges"}} 12 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 18} DMol/pwc/dn-coarse {variable 4} DMol {variable 3} 3.0 {variable 2772} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew_Wang 91 (PWC) local functional.

This protocol uses a double-numeric (DN) basis set. A DN basis has two
basis functions for each occupied valence orbital, plus one for each
core orbital. Thus, for carbon, it has one S orbital for the 1S, and
two each for the 2S, 2Px, 2Py and 2Pz. This is a good basis, but a
more extensive basis such as DND or DNP may be required if there is
unusual bonding, strained angles, or for detailed energetics. A DN
basis is most appropriate for quick surveys of structures and energetics.

The numerical grid used for the integrations in DMol is a coarse
grid. This speeds up the calculation considerably at the expense of
accuracy. This grid is quite satisfactory for structures but may not
be accurate enough for detailed energetics. If is intended to be used
with the smaller basis sets for fast calculations, and is probably not
worthwhile using with the most extensive basis sets.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 84 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 24} DMol/gga(p91)/dnd-coarse {variable 4} DMol {variable 3} 3.0 {variable 2834} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew-Wang 91 GGA [GGA(P91)] functional.

This protocol uses a double-numeric plus D's on non-hydrogen atoms
(DND) basis set. It is a DN basis with additional polarization
functions (e.g. a set of d-orbitals on Carbon). This is an excellent
basis, representing a compromize between the cost of the calculation
and the accuracy of the results. Since it does not have an augmented
description for Hydrogen atoms, A DNP basis should be used if the
sructure and energetics are likely to depend on hydrogen atoms,
e.g. hydrogen bonds, close contacts, or any reaction with a hydrogen
shift. 

The numerical grid used for the integrations in DMol is a coarse
grid. This speeds up the calculation considerably at the expense of
accuracy. This grid is quite satisfactory for structures but may not
be accurate enough for detailed energetics. If is intended to be used
with the smaller basis sets for fast calculations, and is probably not
worthwhile using with the most extensive basis sets.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 184 {{Archive 1.1} {MOPAC_Protocol MOPAC_Protocol 1.0} {variable 14} MOPAC/MNDO-UHF {variable 5} MOPAC {variable 1} 6 {variable 1126} {
An unrestricted Hartree-Fock (UHF) calculation using the MNDO Hamiltonian.

UHF does not guarantee that the spin state is pure, i.e. a triplet
will typically be contaminated with other spin states. For the MNDO
Hamiltonian it is often the case that closed shell singlets give
somewhat different energies within the UHF and RHF descriptions.

UHF typically gives the correct dissociation limit, although the 
path in the middle may be wrong.The simplest example is H2, which
in an UHF description dissociates correctly to H. + H.

The MNDO Hamiltonian is parameterized for the following elements:
	*                                                  He
	Li *                                B  C  N  O  F  * 
	Na *                                Al Si P  S  Cl * 
	K  *  *  *  *  *  *  *  *  *  *  Zn *  Ge *  *  Br * 
	Rb *  *  *  *  *  *  *  *  *  *  *  *  Sn *  *  I  * 
	*  *  *  *  *  *  *  *  *  *  *  Hg *  Pb *  *  *  * 
	*  *  *  *  

The major reference for MNDO is:
  "Ground States of Molecules. 38. The MNDO Method. Approximations
  and Parameters." M.J.S. Dewar and W. Thiels, J. Am. Chem. Soc., 99,
  4899 (1977)
} {variable 20} {MNDO UHF GEO-OK NOMM} {variable 107} {
    E(total)
    IP
    MOPAC-HofF
    structure
    E(electronic)
    E(repulsion)
    "force constants"
}} 213 {{Archive 1.1} {Discover_Protocol Discover_Protocol 1.8} {variable 13} Discover/CVFF {variable 8} Discover {variable 4} 97.0 {variable 388} {
A forcefield calculation using the Consistent Valence Forcefield (CVFF).

This calculation is suitable for systems with up to 500-1000 atoms. CVFF
gives quite good structures and reasonable vibrational frequencies for 
peptide/protein and general organic molecules. As with most forcefields,
relative energies are only meaningful for isomers. CVFF energies are not
useful for reactions.
} {variable 78} { begin forcefield = cvff
 forcefield nonbond vdw summation_method = no_cutoff } {variable 47} {
    E(ff)
    structure
    "force constants"
} {variable 4} cvff} 132 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 16} DMol/bp/dnp-fine {variable 4} DMol {variable 3} 3.0 {variable 2492} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocols uses the Becke 88 exchange and Perdew-Wang correlation
(BP) functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a fine
grid. This is an extremely good grid, but causes the calculations to
take longer. It is not recommended for routine use, but can be used to
check calculations with other grids, or if it essential that the
results be extremely accurate.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 68 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 23} DMol/gga(p91)/dn-coarse {variable 4} DMol {variable 3} 3.0 {variable 2775} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew-Wang 91 GGA [GGA(P91)] functional.

This protocol uses a double-numeric (DN) basis set. A DN basis has two
basis functions for each occupied valence orbital, plus one for each
core orbital. Thus, for carbon, it has one S orbital for the 1S, and
two each for the 2S, 2Px, 2Py and 2Pz. This is a good basis, but a
more extensive basis such as DND or DNP may be required if there is
unusual bonding, strained angles, or for detailed energetics. A DN
basis is most appropriate for quick surveys of structures and energetics.

The numerical grid used for the integrations in DMol is a coarse
grid. This speeds up the calculation considerably at the expense of
accuracy. This grid is quite satisfactory for structures but may not
be accurate enough for detailed energetics. If is intended to be used
with the smaller basis sets for fast calculations, and is probably not
worthwhile using with the most extensive basis sets.
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}} 168 {{Archive 1.1} {MOPAC_Protocol MOPAC_Protocol 1.0} {variable 13} MOPAC/AM1-UHF {variable 5} MOPAC {variable 1} 6 {variable 1131} {
An unrestricted Hartree-Fock (UHF) calculation using the AM1 Hamiltonian.

UHF does not guarantee that the spin state is pure, i.e. a triplet
will typically be contaminated with other spin states. For the AM1
Hamiltonian it is often the case that closed shell singlets give
somewhat different energies within the UHF and RHF descriptions.

UHF typically gives the correct dissociation limit, although the 
path in the middle may be wrong.The simplest example is H2, which
in an UHF description dissociates correctly to H. + H.

The AM1 Hamiltonian is parameterized for the following elements:

	H                                                  *
	*  *                                B  C  N  O  F  *
	Na *                                Al Si P  S  Cl *
	K  *  *  *  *  *  *  *  *  *  *  Zn *  Ge *  *  Br *
	Rb *  *  *  *  *  *  *  *  *  *  *  *  Sn *  *  I  *
	*  *  *  *  *  *  *  *  *  *  *  Hg *  *  *  *  *  *
	*  *  *  * 

The major reference is:
  "AM1: A New General Purpose Quantum Mechanical Molecular Model", 
  M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, 
  J. Am. Chem. Soc., 107, 3902-3909 (1985)
} {variable 19} {AM1 UHF GEO-OK NOMM} {variable 107} {
    E(total)
    IP
    MOPAC-HofF
    structure
    E(electronic)
    E(repulsion)
    "force constants"
}} 52 {{Archive 1.1} {DMol_Protocol DMol_Protocol 1.15} {variable 19} DMol/pwc/dnp-medium {variable 4} DMol {variable 3} 3.0 {variable 2471} {
This protocol uses DMol to run a Density Functional Theory (DFT)
calculation. DFT calculations are useful for obtaining structures and
a wide range of properties for the ground state of a system. These
protocols are intended for organic and organometallic compounds. Since
they do not include relativistic effects, they should not be used for
systems containing 3rd transition row elements, lathanides or actinides.

There are two major variants of the Hamiltonians used: local and
gradient-corrected (or non-local). 

The local Hamiltonians usually give excellent structures and
reasonable energetics. They are known to seriously overestimate
hydrogen-bonding, leading to short hydrogen bonds that are too
strongly bound. 

The non-local Hamiltonians in general give the best energetics;
however, for most systems the structures are not quite as good as
those obtained with the local Hamiltonians. An obvious exception is
hydrogen-bonded systems. The non-local calculations are somewhat
slower than local ones. You may wish to consider using a local
Hamiltonian to obtain the structure and then use single-point
calculation with a non-local Hamiltonian to determine the energetics.

This protocol uses a spin-restricted wavefunction for singlet species
and an unrestricted wavefunction for all other spin states. For
singlets, the spin restricted and unrestricted results are physically;
however, bonds cannot dissociate correctly with a spin restricted
wavefunction, so this protocol may lead to nonphysical results for
singlets with highly stretched bonds. The spin unrestricted
calculation used for other spin states does not lead to a pure spin
state. Thus a doublet may be contaminated with some quartet character,
and, if the quartet were lower in energy than the doublet, would
actually be predominantly the quartet.

This protocol uses the Perdew_Wang 91 (PWC) local functional.

This protocol uses a double-numeric plus polarization (DNP) basis
set. It is a DN basis with additional polarization functions (e.g. a
set of d-orbitals on Carbon, p's on Hydrogen) on all atoms. This is an
excellent basis, typically the highest quality routinely used in DMol.

The numerical grid used for the integrations in DMol is a medium
grid. This is the typical grid used in DMol calculations. For a
faster, but less accurate calcualtion, you should consider the coarse
grid. For very accurate calculations, consider using a fine grid with
an extensive basis set (e.g. DNP)
} {variable 730} {{SCALAR_RELATIVITY off} {SPIN_POLARIZATION unrestricted} {OCCUPATION Fermi} {SYMMETRY on} {START_SPIN_POPULATIONS off} {{} {}} {AUX_DENSITY octupole} {{} {}} {MULLIKEN_ANALYSIS charge} {HIRSHFELD_ANALYSIS charge} {{} {}} {SCF_DENSITY_CONVERGENCE 0.00001000} {SCF_CHARGE_MIXING 0.20000000} {SCF_DIIS 4} {SCF_ITERATIONS 100} {SCF_NUMBER_BAD_STEPS 13} {SCF_DIRECT on} {{} {}} {OPT_ENERGY_CONVERGENCE .00004000} {OPT_GRADIENT_CONVERGENCE .00100000} {OPT_DISPLACEMENT_CONVERGENCE .00100000} {OPT_ITERATIONS 100} {OPT_COORDINATE_SYSTEM internal_cartesian} {OPT_HESSIAN_UPDATE BFGS} {OPT_RESTART off} {OPT_MAX_DISPLACEMENT .30000000} {OPT_STEEP_TOL .30000000} {OPT_HESSIAN_PROJECT on} {PRINT Eigval_Last_It} {MAX_LOOP 64} {MAX_MEMORY 40}} {variable 124} {
    E(total)
    E(binding)
    E(homo)
    structure
    "Hirshfeld charges"
    "Mulliken charges"
    "force constants"
}}
DemoColumn DemoDB 1.4
variable 0

variable 1
1
variable 1
1
array 683
152 MOPAC/PM3-RHF 116 DMol/gga(p91)/dnp-fine 100 DMol/gga(p91)/dnp-coarse 36 DMol/pwc/dnd-medium 217 Discover/CFF91 200 AtomTyping/CVFF 20 DMol/pwc/dn-medium 92 DMol/gga(p91)/dnd-medium 4 {initial structure} 221 Discover/PCFF 203 AtomTyping/CFF91 76 DMol/gga(p91)/dn-medium 176 MOPAC/PM3-UHF 60 DMol/pwc/dnp-fine 160 MOPAC/MNDO-RHF 124 DMol/bp/dnp-medium 206 AtomTyping/CFF95 44 DMol/pwc/dnp-coarse 225 Discover/CFF95 144 MOPAC/AM1-RHF 108 DMol/gga(p91)/dnp-medium 28 DMol/pwc/dnd-coarse 209 AtomTyping/PCFF 12 DMol/pwc/dn-coarse 84 DMol/gga(p91)/dnd-coarse 184 MOPAC/MNDO-UHF 213 Discover/CVFF 132 DMol/bp/dnp-fine 68 DMol/gga(p91)/dn-coarse 168 MOPAC/AM1-UHF 52 DMol/pwc/dnp-medium
variable 19
250 257 264 271 278
variable 48
STATUS TIMESTAMP MACHINE SYSTEM PROTOCOL CPUTIME
DemoColumn DemoDB 1.4
variable 0

variable 1
0
variable 1
0
array 34
264 OK 278 OK 271 OK 257 OK 250 OK
DemoNumericColumn DemoDB 1.4
variable 0

variable 1
0
variable 1
0
array 69
264 872194903 278 872194940 271 872194924 257 872194888 250 872194840
DemoColumn DemoDB 1.4
variable 0

variable 1
0
variable 1
0
array 94
264 iris24.msi.com 278 iris24.msi.com 271 iris24.msi.com 257 iris24.msi.com 250 iris24.msi.com
DemoReferenceColumn DemoDB 1.4
variable 0

variable 1
0
variable 1
0
array 39
264 238 278 246 271 242 257 234 250 230
DemoReferenceColumn DemoDB 1.4
variable 0

variable 1
0
variable 1
0
array 39
264 168 278 168 271 168 257 168 250 168
DemoNumericColumn DemoDB 1.4
variable 0

variable 1
0
variable 1
0
array 46
264 0.72 278 0.20 271 1.28 257 16.26 250 10.87
