A new energy decomposition scheme for mo
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Kazuo Kitaura; Keiji Morokuma
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Article
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1976
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John Wiley and Sons
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English
⚖ 644 KB
## Abstract A new method is proposed for the analysis of components of molecular interaction energy within the Hartree‐Fock approximation. The Hartree‐Fock molecular orbitals of the isolated molecules are used as the basis for the construction of Fock matrix of the supermolecule. Then certain block