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Lowdin population analysis

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Hi,
  According to the manual, constrained DFT uses Lowdin populations by default (Mulliken not recommended). I would like to set up a calculation by taking converged MOs as a guess, then running CDFT with a cluster of atomic charges constrained to the value in the original calculation (just as a check, to ensure the same or similar wavefunction is produced). To do this, I guess I'd need the Lowdin charges for the original WF. Is there a database key/value pair that can be set to produce Lowdin population analysis, and if so what is it?

Thanks.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Chris,

How counter intuitive it may sound, but adding the keyword "mulliken" to the dft block should print out both the Mulliken and Lowdin charges.

Bert


Quote:Cchang Oct 7th 10:32 pm
Hi,
  According to the manual, constrained DFT uses Lowdin populations by default (Mulliken not recommended). I would like to set up a calculation by taking converged MOs as a guess, then running CDFT with a cluster of atomic charges constrained to the value in the original calculation (just as a check, to ensure the same or similar wavefunction is produced). To do this, I guess I'd need the Lowdin charges for the original WF. Is there a database key/value pair that can be set to produce Lowdin population analysis, and if so what is it?

Thanks.

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Thanks Bert!
  Cheers,  Chris

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Not seeing Lowdin charges
Bert,

I tried adding "mulliken" in both a separate properties section, and in the dft block as you suggested; however, I'm not seeing anything labeled as "Lowdin" or anything else that would suggest an alternative charge model. What should I be looking for? NWChem 6.0 on Hopper @ NERSC.

Thanks,

Chris

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Chris,

Try the following:

dft
 mulliken
...
end
task dft

this will print out Mulliken and Lowdin sections in the output. Let me know if it doesn't work.

Best,
-Niri

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Hi Niri,
What keyword would be good to search on to find the Lowdin section? With the MO output, the log files are quite long.

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Niri--Never mind, the analysis output contained the Lowdin data this time, and the log file was much shorter than it has been. Curious.


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