Re: inactive electrons in GUGA

Posted by Per-Olof Widmark on February 06, 2003 at 14:29:25:

In Reply to: inactive electrons in GUGA posted by Alexander Thiel on February 06, 2003 at 13:00:22:

Hi

The two calculations you are trying to do are quite different. In the first case you
correlate 14 electrons while in the second case you correlate 10. The orbital space
"Inactive" means that these orbitals are doubly occupied in all REFERENCE congifurations,
while the orbital space "Active" mean that there are reference configurations with
different occupations for these orbitals. The CI calculation then include all
configurations that can be formed by single and double excitations from each of these
reference configurations.

If you have orbitals that you do not want to correlate, typically all core orbitals, you
remove them in motra by placing them on orbital space "frozen".

Hope this helps / Per-Olof

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: Hi : The two calculations you are trying to do are quite different. In the first case you : correlate 14 electrons while in the second case you correlate 10. The orbital space : "Inactive" means that these orbitals are doubly occupied in all REFERENCE congifurations, : while the orbital space "Active" mean that there are reference configurations with : different occupations for these orbitals. The CI calculation then include all : configurations that can be formed by single and double excitations from each of these : reference configurations. : If you have orbitals that you do not want to correlate, typically all core orbitals, you : remove them in motra by placing them on orbital space "frozen". : Hope this helps / Per-Olof