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• W1981576446 abstract "The Mayer energy partitioning is extended to the case of a general ab initio wavefunction. The key idea is to expand the two-electron energy in terms of the density matrix elements Dμν, density cumulants λμνρσ and two-electron integrals [μν∣ρσ] and to partition the cumulants into one-atom and two-atom components. The numerical results are shown at the CI-D level and are compared to those of the Hartree–Fock energy partitioning." @default.
• W1981576446 created "2016-06-24" @default.
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• W1981576446 date "2006-10-01" @default.
• W1981576446 modified "2023-09-23" @default.
• W1981576446 title "Ab initio energy partitioning at the correlated level" @default.
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• W1981576446 doi "https://doi.org/10.1016/j.cplett.2006.08.124" @default.
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