IRC calculations

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  • 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 .


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.


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.

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

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