CCL: How to use UB3LYP in GAMESS software?



Check the tests subdirectory for examples, e.g. standard/exam02.inp is an
 example of UHF calculation, exam12.inp has an example of DFT (just have to
 replace with your desired functional); finally, eda subdirectoy in tests has
 some EDA examples.
 Also, Avogadro or MacMolPlt program have input builders that can help you to get
 the correct keywords. (They won't help with EDA probably since it's a quite
 specialized keyword).
 If you have further narrow technical questions, I suggest that you ask in a
 GAMESS mailing list, not here.
 Good luck,
 Vis
     On Friday, January 7, 2022, 04:07:55 PM GMT, Parveen Rawal
 rawal3914:+:gmail.com <owner-chemistry_-_ccl.net> wrote:
 Sent to CCL by: "Parveen  Rawal" [rawal3914:_:gmail.com]
 Dear All,
 I am a novice in using GAMESS software. I want to use DFT methods, particularly
 B3LYP to perform an Energy Decomposition Analysis for my system which is a
 triplet in nature. Hence, an unrestricted open-shell calculation using U-B3LYP
 is required. However, I don't know how to implement it in GAMESS. Please guide
 me through this. It will be a great help.
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