autofragment.io.writers.psi4

Psi4 fragment and SAPT input file writer.

This module provides functions for generating Psi4 input files for fragment-based and SAPT calculations.

Functions

write_psi4_fragment(fragments, filepath[, ...])	Write Psi4 input file with fragment definitions.
write_psi4_fsapt(fragments, filepath[, ...])	Write Psi4 F-SAPT (Functional-group SAPT) input file.
write_psi4_sapt(fragments, filepath[, ...])	Write Psi4 SAPT input file.