IRC calculations

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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

Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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

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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

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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
Edited On 5:01:41 PM PDT - Wed, Apr 25th 2012 by Bert

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