DOI: 10.1063/1.440242. Describing and removing the arbitrariness in the construction of general SCF coupling operators

Describing and removing the arbitrariness in the construction of general SCF coupling operators

10.1063/1.440242

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general method is described which unifies a set of eigenvalue equations into one eigenvalue problem. During the formulation of this method, the arbitrariness involved in the general SCF theory is fully realized in terms of numerical parameters concerning the occupied ‖ i≳ and ‖ j≳ and virtual ‖u≳ and ‖υ≳ orbitals. The parameters are λji(=1−λij) which are necessary for constraining orthonormality among the occupied orbitals; avi(≠0) and bji(≠0, j≠i) for converting the magnitude and the direction of gradient vectors on the energy surface; and quite arbitrary matrix elements Rii and Ruv for the SCF operator. The appropriate setting of these parameters is discussed from the practical computational point of view.

Bibliography

Morikawa, T. (1980). Describing and removing the arbitrariness in the construction of general SCF coupling operators. The Journal of Chemical Physics, 73(3), 1303â1305.

Authors 1

Tetsuo Morikawa (first)

References 17 Referenced 4

10.1063/1.1733540 / J. Chem. Phys. (1963)
10.1063/1.1669003 / J. Chem. Phys. (1968)
10.1063/1.1672617 / J. Chem. Phys. (1969)
10.1016/0009-2614(69)80170-3 / Chem. Phys. Lett. (1969)
10.1016/0009-2614(70)80132-4 / Chem. Phys. Lett. (1970)
10.1063/1.1680203 / J. Chem. Phys. (1973)
10.1002/qua.560080306 / Int. J. Quantum Chem. (1974)
10.1007/BF00549260 / Theor. Chim. Acta (1978)
10.1039/F29797500829 / J. Chem. Soc. Faraday Trans. 2 (1979)
10.1016/0009-2614(75)85230-4 / Chem. Phys. Lett. (1975)
{'key': '2024020919323522800_r11'}
{'key': '2024020919323522800_r12'}
{'key': '2024020919323522800_r13'}
{'key': '2024020919323522800_r14'}
10.1143/PTP.41.307 / Prog. Theor. Phys. (1969)
{'key': '2024020919323522800_r16'}
10.1103/RevModPhys.32.179 / Rev. Mod. Phys. (1960)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 10:31 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 4:42 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 8:43 p.m.)
Issued	45 years, 1 month ago (Aug. 1, 1980)
Published	45 years, 1 month ago (Aug. 1, 1980)
Published Print	45 years, 1 month ago (Aug. 1, 1980)

Funders 0

None

BibTeX

@article{Morikawa_1980, title={Describing and removing the arbitrariness in the construction of general SCF coupling operators}, volume={73}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.440242}, DOI={10.1063/1.440242}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Morikawa, Tetsuo}, year={1980}, month=aug, pages={1303–1305} }

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