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You can visualize isosurfaces of the molecular orbitals in gview. This allows you to identify the orbitals visually. That is a way to determine that the HOMO is a lone p-orbital of the oxygen atom. I think that you have to load the *.chk file with gview and not the *.log file, if you want to plot isosurfaces since the required information is saved there. ...


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To expand the selection, use select within(group, selected) This will select all groups (i.e. residues, nucleotides, etc) that have at least one atom selected already. Examples can be found at https://chemapps.stolaf.edu/jmol/docs/examples-12/new2.htm after searching for "within(group".


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As many of the comments here and on your question at MMSE suggest, pretty much all major electronic structure software can solve the "coupled-perturbed Hartree–Fock equations" as Ian's comment points out that it's needed for the second derivatives, and most (if not all) mainstream electronic structure packages use the Hessian matrix (involving the ...


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