psi4/inp format

psi4/inp format#

Aliases#

psi4/inp

Implementation: PSI4InputFormat

Overview#

Psi4 input file for a single molecular configuration.

Psi4 is an open-source quantum chemistry program.

The writer emits the molecule, charge, multiplicity, requested electronic- structure method, and basis set. Psi4 input is write-only in dpdata; use psi4/out to load calculated energies and gradients.

Quick examples#

The examples use the preferred alias psi4/inp; any alias listed above is equivalent.

import dpdata

# Load or construct the system to write
system = dpdata.System("input_file")

# Write geometry-only data
system.to("psi4/inp", "output_path", method="hf", basis="sto-3g")

Conversions#

Convert from System to this format#

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

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

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
**kwargsdict: Additional format arguments accepted for API compatibility.

Convert from LabeledSystem to this format#

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

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