psi4/inp format

Class: PSI4InputFormat

Psi4 input file.

Conversions

Convert from System to this format

dpdata.System.to(fmt: Literal['psi4/inp'], file_name: 'str', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)

dpdata.System.to_psi4_inp(file_name: 'str', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)

Write PSI4 input.

Parameters:

file_namestr

file name

methodstr

computational method

basisstr

basis set; see https://psicode.org/psi4manual/master/basissets_tables.html

chargeint, default=0

charge of system

multiplicityint, default=1

multiplicity of system

frame_idxint, default=0

The index of the frame to dump

Convert from LabeledSystem to this format

dpdata.LabeledSystem.to(fmt: Literal['psi4/inp'], file_name: 'str', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)

dpdata.LabeledSystem.to_psi4_inp(file_name: 'str', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)

Write PSI4 input.

Parameters:

file_namestr

file name

methodstr

computational method

basisstr

basis set; see https://psicode.org/psi4manual/master/basissets_tables.html

chargeint, default=0

charge of system

multiplicityint, default=1

multiplicity of system

frame_idxint, default=0

The index of the frame to dump