From NWChem
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Threads 13
Posts 35
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| 10:45:23 AM PDT - Wed, Oct 19th 2016 |
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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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Gets Around
Threads 1
Posts 146
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| 6:30:45 AM PDT - Thu, Oct 20th 2016 |
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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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