On the invariance of the configuration interaction energy with respect to orbital rotations |
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| Authors: | Charles W. Bauschlicher Jr. Harry Partridge |
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| Affiliation: | (1) NASA Ames Research Center, 94035 Moffett Field, CA, USA |
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| Abstract: | Summary The invariance of the configuration interaction (CI) energy with respect to orbital rotation is considered. The inclusion of all spin couplings versus only those from the first-order interacting space is considered. A definition for the analog of a second-order CI calculation when inactive electrons are present is proposed. |
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| Keywords: | Configuration interaction energy CI Invariance Orbital rotations |
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