From NWChem
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| 3:32:27 PM PDT - Fri, Oct 7th 2011 |
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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.
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 11:03:07 AM PDT - Mon, Oct 10th 2011 |
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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 pmHi,
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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| 1:59:20 PM PST - Fri, Dec 23rd 2011 |
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Not seeing Lowdin charges
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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
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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| 4:21:29 PM PST - Tue, Dec 27th 2011 |
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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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| 12:05:09 PM PST - Tue, Jan 3rd 2012 |
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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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| 9:55:02 AM PST - Wed, Jan 4th 2012 |
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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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