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Approximating full configuration interaction with selected configuration interaction and perturbation theory (1991)

Harrison, Robert J.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 94 (1991), S. 5021-5031

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Selected configuration interaction (CI) calculations and second order perturbation theory are combined to systematically approach the full-CI limit. The resulting algorithm has negligible requirement for memory or disk space, being limited only by available cpu time. Comparison is made to existing full-CI benchmarks (DZ and DZP water, the oxygen atom and its anion, ammonia and the magnesium atom). In all cases the full-CI result is recovered to better than 0.1 kcal/mol.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.460537

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