How to import Hessian from another program?

From NWChem

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

Click here for full thread
  • Guest -
    Send PM
Dear NWchem comminity,

I wonder if there is a way to import Hessian matrix from other programs? It would be useful, for example, in location of the transition states by Driver, when numerical DFT hessians are too costly to do by NWchem itself.
Could you please advice, how to do this? Thank you very much!

With best regards,
Grigory Shamov

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