Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 62

Xfield dipoles and Pauli repulsion

Dear Users,

I'd like to add some embedding to my system, using XField.

I want to do a sort of frozen density thing: calculate a large molecule, calculate the respective electron density, represent the density as a grid of point charges and add those as XField to my small system.

From the keyword description, I can see that (point?) dipoles can be specified at the same position as the point charges.
What is the physical sense of those, or - how do I get them from, for instance, Gaussian or any other code?
Are those equivalent to electron density gradients?

The second question is about Pauli repulsion.
What if I want to calculate the contribution of Pauli repulsion between the small system and the point charge grid?
Can Molcas do that? Can I use WELL keyword for that?

Thank you in advance.
Best regards.
Andrew