Connected moments expansion calculations of the correlation energy in small molecules |
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| Affiliation: | Department of Chemistry, Georgetown University, Washington, DC 20057, USA;Department of Chemistry, Memorial University of Newfoundland, St. John''s, Newfoundland, Canada A1B 3X7 |
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| Abstract: | ![]()
The second-order connected moments expansion (CMX(2)) approach to calculation of the correlation energy is tested numerically on several closed-shell di- and tri-atomic molecules. Benchmark computations performed within 6–31G7 basis set reveal that CMX(2) usually recovers more than 50% of the MP3 correlation energy and improves the SCF molecular geometries at a cost comparable to the MP3 calculations. |
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