Lowdin population analysis

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Forum Vet

11:03:07 AM PDT - Mon, Oct 10th 2011

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.