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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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?
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