Multiwfn forum

bogipa

Member

Registered: 2020-08-03

Posts: 1

AdNDP Analysis of NWChem Calculation

Dear Professor Lu,

I have been doing some calculations using NWChem and am interested in analyzing the bonding patterns of a molecule using the AdNDP method, including visualization of the orbitals. I saw that the manual has instructions for AdNDP analysis of a Gaussian fchk file, but not for any other output. Is it possible to perform an AdNDP analysis on NWChem output using Multiwfn?

I know that NBO analysis can be performed on NWChem outputs by GENNBO, but, according to the manual, visualizing these orbitals is impossible. Are there any other workarounds I can use so that I can visualize these orbitals?

Thank you for your time,
Joe

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: AdNDP Analysis of NWChem Calculation

Dear Joe,

You can load .molden file generated by NWChem, then use subfunction 2 of main function 100 to export the present wavefunction to .fch format, and then use it to visualize AdNDP orbital. I am not sure if this workaround works, but at least it is hopeful.

Best regards,

Tian