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**lijingbai2009****Member**- Registered: 2019-08-28
- Posts: 27

Dear developer,

I have a question regarding the CI derivatives in the QMMM calculation. Molcas prints out the CI derivatives, CSF derivatives, and total derivatives. The QMMM part prints a "molecular gradients after ESPF" section, but which derivatives do they correspond to?

Thanks,

Jingbai

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**niko****Member**- From: Marseille
- Registered: 2015-11-08
- Posts: 57
- Website

Hi, the general message "molecular gradients after ESPF" indicates that the total energy gradient wrt nuclear coordinates has been updated with QM/MM contributions.

Hope this helps.

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**lijingbai2009****Member**- Registered: 2019-08-28
- Posts: 27

Hi niko,

Thanks for replying. I understand that the total energy gradient has been updated with QM/MM. What I am asking is the CI derivative in a NAC calculation with QM/MM, although it still prints the same title as energy gradient. In a gas phase NAC calculation, I obtain three tables, CI derivatives, CSF derivatives, and total derivatives. And the total coupling = CI derivatives/energy gap + CSF derivatives. But in a QM/MM calculation, I only obtain one table which has been updated with QM/MM contributions. I am not sure what exactly these couplings are.

I hope this makes my question clearer.

Thanks,

Jingbai

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