alframework.qm_interfaces.qchem_DFT_interface module

class qchemGenerator(scratch_path='/tmp/', store_path=None, nproc=36, unit={'energy': 'hartree', 'length': 'bohr'}, qchem_env_file=None, qchem_command='', qcheminput='', qchemblocks='')

Bases: object

QChem 6.0

single_point(molecule, charge=0, mult=1, prefix='qchem', properties=['energy', 'forces'])

mol : ase.atoms.Atoms object, will get chemical symbols and positions prefix : all the input and output file will start with this prefix, eg. qchem.in, qchem.out

write_qchem_input(molecule, charge, mult, filename='qchem.in')