data.om.omdata.orca.calc

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

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.