providing MO vec guesses

From NWChem

Viewed 501 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 2
Posts 2
I'm interested to know if there is a way to provide nwchem with a set of MO coefficients that were computed outside of nwchem as an initial guess. I know its possible to extract data from the movec files when using DPLOT, and they are very useful for restarting calculations, but is there a way to write a set of coefficients into the movec files, so as to use the inserted coefficients as an initial guess?

Forum >> NWChem's corner >> NWChem functionality

Who's here now Members 0 Guests 1 Bots/Crawler 0

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