autofragment.io.writers.qchem

Q-Chem EFP/XSAPT/FRAGMO input file writer.

This module provides functions for generating Q-Chem input files for fragment-based calculations (EFP, XSAPT, FRAGMO methods).

Functions

write_qchem_efp(fragments, filepath[, ...])	Write Q-Chem EFP input file.
write_qchem_fragmo(fragments, filepath[, ...])	Write Q-Chem FRAGMO (fragment molecular orbital) input file.
write_qchem_xsapt(fragments, filepath[, ...])	Write Q-Chem XSAPT input file.