SEARCH
TOOLBOX
LANGUAGES
Forum Menu

Lowdin population analysis

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 6
Posts 18
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.


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC