Feature request: improve MO output

From NWChem

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Now that ECCE isn't being supported, there isn't another program (to my knowledge) that can fully visualize molecular orbitals from NWChem outputs. Programs like Jmol can parse the NWChem output, but that doesn't include the full MO information because NWChem only provides information about the 10 most important basis functions.

I would suggest changing it from a hard coded 10 basis functions to all bf with coefficients greater than some threshold with a reasonable default but that can be modified by the end user.

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This is already possible. Adding

print "final vectors analysis"

to the DFT/SCF input blocks will cause the code to output the MO analysis for all molecular orbitals. Additionally for a DFT calculation, you can add

set movecs:tanalyze <real>

to your input deck to set the coefficient cutoff threshold for printing contributions to the orbitals. So an input setup like

set movecs:tanalyze 1.e-10
dft
print "final vectors analysis"
end
task dft

would get you information about (essentially) all atomic orbital contributions to every molecular orbital.


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