IRC calculations

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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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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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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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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

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Dear all, does IRC/MEP functionality now work sicne I can;t find a description in the documentation


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