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Iterative natural orbitals for configuration interaction using perturbation theory |
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| Authors: | Jawed A. Jafri Jerry L. Whitten |
| Affiliation: | (1) Department of Chemistry, Brookhaven National Laboratory, 11973 Upton, N.Y., USA;(2) Department of Chemistry, State University of New York at Stony Brook, 11794 Stony Brook, N.Y., USA |
| Abstract: | Approximate natural orbitals are determined iteratively from CI expansions constructed using first-order perturbation theory in order to investigate the possibility of eliminating the complete transformation of MO integrals on each iteration. Results on LiH and H2O are compared with fully variationally determined NO's to assess questions of convergence. |
| Keywords: | Natural orbitals for CI, iterative |
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