An efficient method for large scale configuration interaction calculations |
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| Authors: | Gerald A. Segal Ross W. Wetmore |
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| Affiliation: | Department of Chemistry, University of Southern California, Los Angeles, California 90007, USA |
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| Abstract: | An efficient method of handling large scale configuration interaction calculations is developed and applied to the H2O molecule as a test case. The method, which is based upon matrix partitioning, is shown to be capable of calculating the 1B1 spectrum of H2O to an accuracy level of 0.1 eV for each state with very moderate computational effort. |
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