IRC calculations
Gets Around
12:56:39 PM PST - Tue, Feb 21st 2012
Is there a way to perform IRC calculations for ground state, as well as for the TDDFT excited states?

thanks

Jonas

Forum Regular
12:27:30 PM PST - Wed, Feb 29th 2012
Hi Jonas, This cannot be done for TDDFT. For the ground state we have the saddle module.

Best,
-Niri

niri.govind@pnnl.gov

Clicked A Few Times
11:55:30 PM PDT - Thu, Apr 19th 2012
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

Forum Vet
11:42:30 AM PDT - Wed, Apr 25th 2012
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

Gets Around
3:07:05 PM PDT - Thu, Oct 3rd 2013
Dear all, does IRC/MEP functionality now work sicne I can;t find a description in the documentation


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