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Møller–Plesset theory for atomic ground state energies
Author(s) -
Binkley J. S.,
Pople J. A.
Publication year - 1975
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090204
Subject(s) - møller–plesset perturbation theory , ground state , electronic correlation , perturbation theory (quantum mechanics) , neon , gaussian , chemistry , hamiltonian (control theory) , basis (linear algebra) , atomic physics , quantum mechanics , physics , electron , argon , mathematics , mathematical optimization , geometry
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.