期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4809983
关键词
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资金
- Ministry of Education, Culture, Sports, Science and Technology-Japan (MEXT)
- [21550027]
- [25288013]
- Grants-in-Aid for Scientific Research [25288013] Funding Source: KAKEN
A mean-field (or one-particle) theory to represent electron correlation at the level of the second-order Moller-Plesset perturbation (MP2) theory is presented. Orbitals and associated energy levels are given as eigenfunctions and eigenvalues of the resulting one-body (or Fock-like) MP2 Hamiltonian, respectively. They are optimized in the presence of MP2-level correlation with the self-consistent field procedure and used to update the MP1 amplitudes including their denominators. Numerical performance is illustrated in molecular applications for computing reaction energies, applying Koopmans' theorem, and examining the effects of dynamic correlation on energy levels of metal complexes. (C) 2013 AIP Publishing LLC.
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