Re: SO coupling for non-standard configurations

Posted by Bernd Schimmelpfennig on August 13, 2003 at 10:15:19:

In Reply to: SO coupling for non-standard configurations posted by Coen de Graaf on August 07, 2003 at 12:17:40:

Hi,

I think there is some missunderstanding about the way AMFI works and how the integrals
are used later on:

The only thing the occupations are used for in AMFI is to calculate the average charge.distribution the electrons feel in the SO-coupling. Therefore also other states
than the ground state should be described accurately enough and the errors origanting from different occupation schemes are typically in the order of a few wavenumbers. Excitations from the 2p shell should also be accounted for, although perhaps not with high accuracy, as the SO-integrals for the 2p-shell are also calculated by AMFI, although the 2p-shell is closed in the ground state. The SO-splitting is generated by feeding the corresponding states into RASSI, which then calculates the matrix-elements using the SO-integrals which have not been calculated for a corresponding configuration.

To sum it up, as long as the mainly occupied orbitals are properly described by the basis
set, AMFI should generate reasonable integrals using the groundstate averaged occupations.

Bernd

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: Hi, : I think there is some missunderstanding about the way AMFI works and how the integrals : are used later on: : The only thing the occupations are used for in AMFI is to calculate the average charge.distribution the electrons feel in the SO-coupling. Therefore also other states : than the ground state should be described accurately enough and the errors origanting from different occupation schemes are typically in the order of a few wavenumbers. Excitations from the 2p shell should also be accounted for, although perhaps not with high accuracy, as the SO-integrals for the 2p-shell are also calculated by AMFI, although the 2p-shell is closed in the ground state. The SO-splitting is generated by feeding the corresponding states into RASSI, which then calculates the matrix-elements using the SO-integrals which have not been calculated for a corresponding configuration. : To sum it up, as long as the mainly occupied orbitals are properly described by the basis : set, AMFI should generate reasonable integrals using the groundstate averaged occupations. : Bernd