DFT Orbital Energies Output

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  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Gregor,

No, there is no way to only print out DFT orbital energies and absolutely nothing else. You can control the amount of printing in the output using the print command. See http://www.nwchem-sw.org/index.php/Density_Functional_Theory_for_Molecules#Print_Control and http://www.nwchem-sw.org/index.php/Top-level#PRINT_.2F_NOPRINT for more details.

Bert


Quote: Jan 27th 11:41 am
Hi!
I am a new user of NWChem and I could not (yet) find a straightforward way to output only the DFT orbital energies. I can find them in the output file, but is there some nicer way to get only the energies without the need to parse (manually / writing a program) the output file?

Thanks for your help!

Sincerely,
Gregor Kladnik


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