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symmetry for vibrations with NWChem Opt + Vib Freq calc

Posted: Thu Oct 20, 2022 3:36 pm
by marsh
Is there a way to get the irreducible representation to display in the output for an Opt + Vib Freq calculation with NWChem? I see that the point group is correct, but in the output table for vibrational modes the symmetry labels are missing.

Re: symmetry for vibrations with NWChem Opt + Vib Freq calc

Posted: Thu Oct 20, 2022 8:11 pm
by polik
WebMO output is based on the output file of the selected computational chemistry program.

In the case of NWChem, the output file contains the point group of the molecule and the symmetries of the molecular orbitals, but it does not contain the symmetries of the molecular vibrations. Therefore, WebMO can parse and display the molecule's point group and the MO symmetries, but not the vibrational normal mode symmetries.

To see this, click the "Raw Output" link after running Opt+Freq and Molecular Orbitals jobs on a small molecule like water.

Outputting the symmetries of normal mode vibrations would be a good request to make of the NWChem developers/maintainers!