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• W2079749812 abstract "Using a projected integral expansion technique, the energy of a molecule calculated at the SCF level is expressed approximately but to a good accuracy as a sum of atomic and diatomic contributions, the computation of which requires the use of one- and two-center integrals only. The decomposition is exact for diatomic molecules, while the three- and four-center effects are compressed into one- and two-center ones as much as it is possible by performing appropriate projections. The proposed scheme is devised to perform a posteriori analysis of the wave functions obtained in the actual SCF calculations: the energy components obtained permit one to identify the different chemically relevant interactions in a molecule and give a useful tool for interpretations and perhaps predictions." @default.
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• W2079749812 date "2000-12-01" @default.
• W2079749812 modified "2023-10-18" @default.
• W2079749812 title "A chemical energy component analysis" @default.
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• W2079749812 doi "https://doi.org/10.1016/s0009-2614(00)01248-3" @default.
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