Feature request: improve MO output


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Forum Regular
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.