data.om.omdata.orca.calc

Contents

data.om.omdata.orca.calc#

Attributes#

`ORCA_FUNCTIONAL`
`ORCA_BASIS`
`ORCA_SIMPLE_INPUT`
`ORCA_BLOCKS`
`ORCA_ASE_SIMPLE_INPUT`
`OPT_PARAMETERS`

Functions#

write_orca_inputs(atoms, output_directory[, charge, ...])

One-off method to be used if you wanted to write inputs for an arbitrary

Module Contents#

data.om.omdata.orca.calc.ORCA_FUNCTIONAL = 'wB97M-V'#

data.om.omdata.orca.calc.ORCA_BASIS = 'def2-TZVPD'#

data.om.omdata.orca.calc.ORCA_SIMPLE_INPUT = ['EnGrad', 'RIJCOSX', 'def2/J', 'NoUseSym', 'DIIS', 'NOSOSCF', 'NormalConv', 'DEFGRID3', 'ALLPOP', 'NBO']#

data.om.omdata.orca.calc.ORCA_BLOCKS = ['%scf Convergence Tight maxiter 300 end', '%elprop Dipole true Quadrupole true end', '%nbo...#

data.om.omdata.orca.calc.ORCA_ASE_SIMPLE_INPUT#

data.om.omdata.orca.calc.OPT_PARAMETERS#

data.om.omdata.orca.calc.write_orca_inputs(atoms, output_directory, charge=0, mult=1, orcasimpleinput=ORCA_ASE_SIMPLE_INPUT, orcablocks=' '.join(ORCA_BLOCKS))#: One-off method to be used if you wanted to write inputs for an arbitrary system. Primarily used for debugging.