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#1 2021-10-07 00:25:08

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

CI derivatives after ESPF in QMMM calculation

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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#2 2021-11-14 09:34:23

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

Re: CI derivatives after ESPF in QMMM calculation

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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#3 2022-01-24 18:21:31

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

Re: CI derivatives after ESPF in QMMM calculation

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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