Error to calculate XTB using Gaussian 16?

16 October 2021 1 357 Report

Hi, i'm trying to execute a QM/MM simulation by ONIOM scheme using GFN2-XTB/Amber interface on Gaussian 16, but gave an error to do the frequency calculation.

Another problem is to execute GROMACS/ORCA interface using XTB, because ORCA doesn't compute analytical frequency.

Suggestions?

Rezvan Marjani

Hello

If you are using Windows 32bit of Gaussian, the program can at most utilize four CPU cores, in this case it is impossible to optimize such a large system, even using B3LYP/6-31G*.

Relatively speaking, I suggest using B97-3c level to optimize this system, it is supported by ORCA, which is freely available. B97-3c is not only cheap but also work well for weak interaction problems.

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