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