ezff.interfaces.qchem - Interface to QChem

Interface to Q-Chem, the ab initio quantum chemistry package

ezff.interfaces.qchem.read_atomic_charges(outfilename)

Read-in a multiple partially-converged structures from a PES scan (including bond-scans, angle-scans and dihedral-scans)

Parameters:outfilename (str) – Single filename for stdout from the QChem PES scan job or a list of filenames for stdout files from partial QChem PES scan jobs Returns:xtal trajectory object with structures and converged energies along the PES scan as individual snapshots

ezff.interfaces.qchem.read_energy(outfilename)

Read-in a multiple partially-converged structures from a PES scan (including bond-scans, angle-scans and dihedral-scans)

Parameters:outfilename (str) – Single filename for stdout from the QChem PES scan job or a list of filenames for stdout files from partial QChem PES scan jobs Returns:xtal trajectory object with structures and converged energies along the PES scan as individual snapshots

ezff.interfaces.qchem.read_structure(outfilename)

Read-in a multiple partially-converged structures from a PES scan (including bond-scans, angle-scans and dihedral-scans)

Parameters:outfilename (str) – Single filename for stdout from the QChem PES scan job or a list of filenames for stdout files from partial QChem PES scan jobs Returns:xtal trajectory object with structures and converged energies along the PES scan as individual snapshots