Møller–Plesset theory for atomic ground state energies

• J. S. Binkley

• J. A. Pople

抄録

Mø–Plesset theory, in which electron correlation energy is calculated by perturbation techniques, is used in second order to calculate energies of the ground states of atoms up to neon. The unrestricted Hartree–Fock (UHF) Hamiltonian is used as the unperturbed system and the technique is then described as unrestricted Mø–Plesset to second order (UMP2). Use of large Gaussian basis sets suggests that the limiting UMP2 energies with a complete basis of s, p , and d functions account for 75–84% of the correlation energy. Preliminary estimates of the contributions of basis functions with higher angular quantum numbers indicate that full UMP2 limits give even more accurate total energies.

収録刊行物

• International Journal of Quantum Chemistry

  International Journal of Quantum Chemistry 9 (2), 229-236, 1975-03

  Wiley

キーワード

• Physical and Theoretical Chemistry
• Condensed Matter Physics
• Atomic and Molecular Physics, and Optics

詳細情報

• CRID: 1361137045749200640
• NII論文ID: 80013166289
• DOI: 10.1002/qua.560090204
• ISSN: 1097461X
• ISSN: 00207608
• Web Site: https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fqua.560090204
• Web Site: https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.560090204
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