Re: ESPF and XField

Posted by Ignacio on March 24, 2010 at 11:44:09:

In Reply to: Re: ESPF and XField posted by Nicolas Ferré on March 22, 2010 at 18:16:14:

Thank you for your quick reply.

: There is no real electrostatic interaction energy, it depends only on the form of the operator you retain. In that respect, the ESPF electrostatic interaction energy is the real, with respect to the model. In other words, this electrostatic interaction energy is uniquely defined by the model.

I meant the interaction energy calculated as the sum of point charges multiplied by electrostatic potential, but I realize now that ESPF works differently, and I think I understand it better.

: : Finally, the "ESPF analysis" is reported after a RASSCF calculation, but not after CASPT2. Is there some keyword to add for CASPT2?

: I've never put it into the code. Please fill a bug report about that.

I'll do that. Thanks again.

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: Thank you for your quick reply. : : There is no real electrostatic interaction energy, it depends only on the form of the operator you retain. In that respect, the ESPF electrostatic interaction energy is the real, with respect to the model. In other words, this electrostatic interaction energy is uniquely defined by the model. : I meant the interaction energy calculated as the sum of point charges multiplied by electrostatic potential, but I realize now that ESPF works differently, and I think I understand it better. : : : Finally, the "ESPF analysis" is reported after a RASSCF calculation, but not after CASPT2. Is there some keyword to add for CASPT2? : : I've never put it into the code. Please fill a bug report about that. : I'll do that. Thanks again.

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