Optimization using b3lyp in GAMESS?

Soumyashree Das Adhikari @Soumyashree-Adhikari

08 May 2023 1 8K Report

Can anyone help me to set the input file for optimization runs in GAMESS?

Any suggestions you can give. This is what I set.

Hello, Soumyashree Das Adhikari

Your input file seems fine to me; just a few points. Your input file should run fine even if you do not use MEMDDI and PARALL keywords.

Suppose you intend to use multiple cores; depending on your machine (i.e., Linux, windows, etc.), you may change the number of processors in the appropriate input file submitter. In Linux, it may be rungms; in Windows, it depends upon how you are giving the run. For more information, refer to the official documentation of GAMESS-US software.

I hope this helps you.

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