PBEPBE functional optimization keywords in Gaussian 09?

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Dilawar Singh Sisodiya

Hello Bonganur Khan

It could get confusing to choose the correct keyword for your functional; I suggest that you check the exchange and correlation composition of your functional.

You might refer to the online Gaussian manual for the DFT functional keyword. Link: https://gaussian.com/dft/

The answer by Lucas Gian Fachini provides very useful insights. Link: https://www.researchgate.net/post/Methods_in_Gaussian09

Aqeel A. Hussein

Daer Bonganur Khan

If you want to optimize your system with pure functional of this one you should just write PBEPBE/basis set, however if you want to use a hybrid version of this one you just write PBE1PBE/basis set.

Best Wishes

Aqeel