DOI: 10.1002/qua.560040307. Molecular <scp>MC</scp>

10.1002/qua.560040307

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractA practical method for finding multi‐configurational SCF wave functions is proposed. The basic equation is equivalent to the Brillouin theorem; comparison with the usual SCF equations obtained through effective hamiltonians gives an interpretation of the offdiagonal Lagrange multipliers. Numerical applications to Formaldehyde in a minimum Slater‐type orbital basis with four different variational wave functions are reported. The molecular orbitals found in these calculations are localized on the chemical bonds. The largest contributions to the energy are obtained from π‐π and dispersion‐type σ‐π correlation.

Bibliography

Levy, B. (1970). Molecular MCâSCF calculations. International Journal of Quantum Chemistry, 4(3), 297â313. Portico.

Authors 1

B. Levy (first)

References 33 Referenced 112

10.1103/PhysRev.156.109
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{'key': 'e_1_2_1_6_3', 'first-page': '83', 'volume-title': 'Molecular Orbitals in Chemistry, Physics and Biology', 'author': 'Simonetta M.', 'year': '1964'} / Molecular Orbitals in Chemistry, Physics and Biology by Simonetta M. (1964)
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10.1063/1.1725065
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{'key': 'e_1_2_1_11_2', 'first-page': '105', 'volume-title': 'Quantum Theory of Atoms, Molecules and the Solid State', 'author': 'Longuet‐Higgins H. C.', 'year': '1966'} / Quantum Theory of Atoms, Molecules and the Solid State by Longuet‐Higgins H. C. (1966)
10.1103/PhysRev.97.1474
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{'key': 'e_1_2_1_14_2', 'volume-title': 'Quantum Mechanics', 'author': 'Messiah A.', 'year': '1965'} / Quantum Mechanics by Messiah A. (1965)
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{'key': 'e_1_2_1_19_3', 'first-page': '1944', 'volume': '48', 'author': 'Levy B.', 'year': '1968', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Levy B. (1968)
10.1016/0009-2614(69)85122-5
10.1103/PhysRev.91.528
10.1007/BF01151915

Dates

Type	When
Created	20 years, 8 months ago (Dec. 27, 2004, 4:30 p.m.)
Deposited	1 year, 9 months ago (Nov. 12, 2023, 3:41 a.m.)
Indexed	1 month, 3 weeks ago (July 9, 2025, 6:44 p.m.)
Issued	55 years, 3 months ago (May 1, 1970)
Published	55 years, 3 months ago (May 1, 1970)
Published Online	20 years, 10 months ago (Oct. 12, 2004)
Published Print	55 years, 3 months ago (May 1, 1970)

Funders 0

None

BibTeX

@article{Levy_1970, title={Molecular <scp>MC</scp>–<scp>SCF</scp> calculations}, volume={4}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.560040307}, DOI={10.1002/qua.560040307}, number={3}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Levy, B.}, year={1970}, month=may, pages={297–313} }

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