class ORCA:
# ---------------------------------------------------------------------
# Parameters for orca https://sites.google.com/site/orcainputlibrary/
# ---------------------------------------------------------------------
#
# Path can be unset and will be assigned if it can be found in $PATH
path = None
keywords = KeywordsSet(
low_opt=['LooseOpt', pbe, d3bj, def2svp],
grad=['EnGrad', pbe0, rijcosx, d3bj, def2svp, 'AutoAux'],
opt=['Opt', pbe0, rijcosx, d3bj, def2svp, 'AutoAux'],
opt_ts=['OptTS', 'Freq', pbe0, rijcosx, d3bj, def2svp, 'AutoAux'],
hess=['Freq', pbe0, rijcosx, d3bj, def2svp, 'AutoAux'],
sp=['SP', pbe0, rijcosx, d3bj, def2tzvp, 'AutoAux'],
optts_block=('%geom\n'
'Calc_Hess true\n'
'Recalc_Hess 30\n'
'Trust -0.1\n'
'MaxIter 150\n'
'end'))
# Implicit solvent in ORCA is either treated with CPCM or SMD, the
# former has support for a VdW surface construction which provides
# better geometry convergence (https://doi.org/10.1002/jcc.26139) SMD
# is in general more accurate, but does not (yet) have support for the
# VdW charge scheme. Use either (1) solv.cpcm, (2) solv.smd
implicit_solvation_type = solv.cpcm
class G09:
# ---------------------------------------------------------------------
# Parameters for g09 https://gaussian.com/glossary/g09/
# ---------------------------------------------------------------------
#
# path can be unset and will be assigned if it can be found in $PATH
path = None
#
disp = 'EmpiricalDispersion=GD3BJ'
grid = 'integral=ultrafinegrid'
keywords = KeywordsSet(
low_opt=['PBEPBE/Def2SVP', 'Opt=Loose', disp, grid],
grad=['PBE1PBE/Def2SVP', 'Force(NoStep)', disp, grid],
opt=['PBE1PBE/Def2SVP', 'Opt', disp, grid],
opt_ts=[
'PBE1PBE/Def2SVP', 'Freq', disp, grid,
'Opt=(TS, CalcFC, NoEigenTest, '
'MaxCycles=100, MaxStep=10, '
'NoTrustUpdate)'
],
hess=['PBE1PBE/Def2SVP', 'Freq', disp, grid],
sp=['PBE1PBE/Def2TZVP', disp, grid])
# Only SMD implemented
implicit_solvation_type = 'smd'
class PSI4:
#----------------------------------------------------------------------
# Parameters for psi4 http://www.psicode.org/
#
# path can be unset and will be assigned if it can be found in $PATH
path = None
#
keywords = KeywordsSet(opt=['PBE0-D3BJ', 'def2-SVP'],
sp=['PBE0-D3BJ', 'def2-TZVP'])
# only gas phase for now
implicit_solvation_type = 'not_supported'
class XTB:
# ---------------------------------------------------------------------
# Parameters for xtb https://github.com/grimme-lab/xtb
# ---------------------------------------------------------------------
#
# path can be unset and will be assigned if it can be found in $PATH
path = None
#
keywords = KeywordsSet()
#
# Only GBSA implemented
implicit_solvation_type = solv.gbsa
class NWChem:
# ---------------------------------------------------------------------
# Parameters for nwchem http://www.nwchem-sw.org/index.php/Main_Page
# ---------------------------------------------------------------------
#
# Path can be unset and will be assigned if it can be found in $PATH
path = None
#
svp_basis_block = 'basis\n * library Def2-SVP\nend'
tzvp_basis_block = 'basis\n * library Def2-TZVP\nend'
#
# Note that the default NWChem level is PBE0 and PBE rather than
# PBE0-D3BJ and PBE-D3BJ as only D3 is available
loose_opt_block = ('driver\n'
' gmax 0.002\n'
' grms 0.0005\n'
' xmax 0.01\n'
' xrms 0.007\n'
' eprec 0.00003\n'
' maxiter 50\n'
'end')
opt_block = ('driver\n'
' gmax 0.0003\n'
' grms 0.0001\n'
' xmax 0.004\n'
' xrms 0.002\n'
' eprec 0.000005\n'
' maxiter 100\n'
'end')
pbe_block = 'dft\n maxiter 100\n xc xpbe96 cpbe96\nend'
pbe0_block = 'dft\n xc pbe0\nend'
keywords = KeywordsSet(
low_opt=[
loose_opt_block, svp_basis_block, pbe_block,
'task dft optimize'
],
grad=[svp_basis_block, pbe0_block, 'task dft gradient'],
opt=[
opt_block, svp_basis_block, pbe0_block, 'task dft optimize',
'task dft property'
],
opt_ts=[
opt_block, svp_basis_block, pbe0_block, 'task dft saddle',
'task dft freq', 'task dft property'
],
hess=[svp_basis_block, pbe0_block, 'task dft freq'],
sp=[tzvp_basis_block, pbe0_block, 'task dft energy'])
# Only SMD implemented
implicit_solvation_type = 'smd'
class MOPAC:
# ---------------------------------------------------------------------
# Parameters for mopac http://openmopac.net
# ---------------------------------------------------------------------
#
# path can be unset and will be assigned if it can be found in $PATH
path = None
#
# Note: all optimisations at this low level will be in the gas phase
# using the keywords_list specified here. Solvent in mopac is defined
# by EPS and the dielectric
keywords = KeywordsSet(low_opt=['PM7', 'PRECISE'])
#
# Only COSMO implemented
implicit_solvation_type = solv.cosmo
class G16:
# ---------------------------------------------------------------------
# Parameters for g16 https://gaussian.com/gaussian16/
# ---------------------------------------------------------------------
#
# path can be unset and will be assigned if it can be found in $PATH
path = None
#
ts_str = ('Opt=(TS, CalcFC, NoEigenTest, MaxCycles=100, MaxStep=10, '
'NoTrustUpdate, RecalcFC=30)')
keywords = KeywordsSet(low_opt=[pbe, def2svp, 'Opt=Loose', d3bj],
grad=[pbe0, def2svp, 'Force(NoStep)', d3bj],
opt=[pbe0, def2svp, 'Opt', d3bj],
opt_ts=[pbe0, def2svp, 'Freq', d3bj, ts_str],
hess=[pbe0, def2svp, 'Freq', d3bj],
sp=[pbe0, def2tzvp, d3bj])
# Only SMD implemented
implicit_solvation_type = solv.smd
class G09:
# ---------------------------------------------------------------------
# Parameters for g09 https://gaussian.com/glossary/g09/
# ---------------------------------------------------------------------
#
# path can be unset and will be assigned if it can be found in $PATH
path = None
#
grid = 'integral=ultrafinegrid'
ts_str = ('Opt=(TS, CalcFC, NoEigenTest, MaxCycles=100, MaxStep=10, '
'NoTrustUpdate)')
keywords = KeywordsSet(
low_opt=[pbe, def2svp, 'Opt=Loose', d3bj, grid],
grad=[pbe0, def2svp, 'Force(NoStep)', d3bj, grid],
opt=[pbe0, def2svp, 'Opt', d3bj, grid],
opt_ts=[pbe0, def2svp, 'Freq', d3bj, grid, ts_str],
hess=[pbe0, def2svp, 'Freq', d3bj, grid],
sp=[pbe0, def2tzvp, d3bj, grid])
# Only SMD implemented
implicit_solvation_type = solv.smd
class G16:
# ---------------------------------------------------------------------
# Parameters for g16 https://gaussian.com/gaussian16/
# ---------------------------------------------------------------------
#
# path can be unset and will be assigned if it can be found in $PATH
path = None
#
disp = 'EmpiricalDispersion=GD3BJ'
ts_str = ('Opt=(TS, CalcFC, NoEigenTest, MaxCycles=100, MaxStep=10, '
'NoTrustUpdate, RecalcFC=30)')
keywords = KeywordsSet(
low_opt=['PBEPBE/Def2SVP', 'Opt=Loose', disp],
grad=['PBE1PBE/Def2SVP', 'Force(NoStep)', disp],
opt=['PBE1PBE/Def2SVP', 'Opt', disp],
opt_ts=['PBE1PBE/Def2SVP', 'Freq', disp, ts_str],
hess=['PBE1PBE/Def2SVP', 'Freq', disp],
sp=['PBE1PBE/Def2TZVP', disp])
# Only SMD implemented
implicit_solvation_type = 'smd'