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#1 Multiwfn and wavefunction analysis » AdNDP Analysis of NWChem Calculation » 2020-08-03 03:40:26

bogipa
Replies: 1

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

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