DOI: 10.1063/1.437906. An algorithm to solve open and closed-shell and restricted MC

An algorithm to solve open and closed-shell and restricted MC–SCF equations

10.1063/1.437906

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An algorithm, similar to the Jacobi matrix diagonalization procedure, is presented to obtain eigenvalues and eigenfunctions for the closed- and general open-shell Hartree–Fock equations. A specific, restricted form of the MCSCF orbital equations, similar to the general open-shell HF equations, is dealt with as well.

Bibliography

Hinze, J., & Yurtsever, E. (1979). An algorithm to solve open and closed-shell and restricted MCâSCF equations. The Journal of Chemical Physics, 70(7), 3188â3190.

Authors 2

Juergen Hinze (first)
Ersin Yurtsever (additional)

References 18 Referenced 18

10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
10.1103/RevModPhys.32.179 / Rev. Mod. Phys. (1960)
10.1143/PTPS.40.37 / Prog. Theor. Phys. (1967)
10.1103/PhysRev.122.131 / Phys. Rev. (1961)
{'key': '2024020917503563000_r4a', 'first-page': '2252', 'volume': '38', 'year': '1963', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1963)
10.1063/1.1724985 / J. Chem. Phys. (1964)
10.1063/1.1680022 / J. Chem. Phys. (1973)
{'key': '2024020917503563000_r6', 'first-page': '609', 'volume': '3', 'year': '1969', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1969)
{'key': '2024020917503563000_r6a'}
{'key': '2024020917503563000_r7', 'first-page': '213', 'volume': '26', 'year': '1974', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1974)
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10.1103/PhysRev.126.1028 / Phys. Rev. (1962)
10.1103/PhysRev.97.1474 / Phys. Rev. (1955)
10.1103/RevModPhys.32.335 / Rev. Mod. Phys. (1960)
{'key': '2024020917503563000_r8b'}
10.1021/ja00820a003 / J. Am. Chem. Soc. (1974)
{'key': '2024020917503563000_r10'}
{'key': '2024020917503563000_r10a'}

Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 5:52 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 2:50 p.m.)
Indexed	1 month, 4 weeks ago (July 1, 2025, 9:31 a.m.)
Issued	46 years, 4 months ago (April 1, 1979)
Published	46 years, 4 months ago (April 1, 1979)
Published Print	46 years, 4 months ago (April 1, 1979)

Funders 0

None

BibTeX

@article{Hinze_1979, title={An algorithm to solve open and closed-shell and restricted MC–SCF equations}, volume={70}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.437906}, DOI={10.1063/1.437906}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hinze, Juergen and Yurtsever, Ersin}, year={1979}, month=apr, pages={3188–3190} }

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