How to visualize electron density and molecular orbitals of small molecules using PSI4 and Avogadro or VMD?

28 March 2019 1 103 Report

I am a medicinal chemist with limited knowledge in ChemInformatics and need to visualize ESPs, molecular orbitals and ideally I would like to be able to compute and visualize the magnitude of sigma hole around halogens in small fragments.

I am using PSI4 to run QM, and Avogadro or VMD for visualization but still struggling to figure out how to generate and visualize these parameters. Can anyone help?

Thanks,

Sylvain

Prasanta Bandyopadhyay

Have you asked Psi4 forum about this? They are helpful.

Besides, you may request the fchk file to be produced by this,

grad, wfn = gradient('CCSD(T)', return_wfn=True)

fchk_writer = psi4.FCHKWriter(wfn)

fchk_writer.write('HF_CCSDpT.fchk')

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