IRC calculations

From NWChem

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

Click here for full thread
  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 4
Posts 597
We have an undocumented (being tested) IRC module where you can map out the points. An example is in QA/tests/mep-test .

Bert

Quote:Stigrs Apr 20th 6:55 am
Quote:Niri Feb 29th 7:27 pm
Hi Jonas, This cannot be done for TDDFT. For the ground state we have the saddle module.

Best,
-Niri

niri.govind@pnnl.gov

I am also wondering about IRC calculations. What is the input for mapping the minimum energy path from the TS and towards reactant(s) and product(s)? Can this be done in NWChem?

Thank you.

Regards,
stigrs
Edited On 4:01:41 PM PDT - Wed, Apr 25th 2012 by Bert


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