DOI: 10.1063/1.1675568. Approximate Numerical Hartree—Fock Method for Molecular Calculations

Approximate Numerical Hartree—Fock Method for Molecular Calculations

10.1063/1.1675568

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Calculations are presented which show that the atomic orbitals which result from approximate numerical Hartree—Fock calculations (by the Xα method) are as close to the Hartree—Fock limit for atoms as are those calculated using a double-zeta basis. Arguments are given which show that the exchange is treated with sufficient accuracy by the Xα method. With the additional ``muffin-tin'' approximation, which is widely used in solid state calculations, the ``multiple scattering'' formalism can be used for molecules to solve this model Hamiltonian without any further approximation. The exchange is treated with sufficient accuracy, therefore this approach should give the electronic energies as well as the usual type of ab initio calculation, whenever the ``muffin-tin'' approximation is good, but with 2 or 3 orders of magnitude less computational time.

Bibliography

Schwarz, K., & Connolly, J. W. D. (1971). Approximate Numerical HartreeâFock Method for Molecular Calculations. The Journal of Chemical Physics, 55(10), 4710â4714.

Authors 2

Karlheinz Schwarz (first)
John W. D. Connolly (additional)

References 21 Referenced 31

10.1103/PhysRev.179.28 / Phys. Rev. (1969)
10.1103/PhysRevA.2.620 / Phys. Rev. A (1970)
{'key': '2024020715582163800_r3', 'first-page': '3', 'volume': '4S', 'year': '1971', 'journal-title': 'Intern. J. Quantum Chem.'} / Intern. J. Quantum Chem. (1971)
10.1016/0031-9163(65)90908-X / Phys. Letters (1965)
{'key': '2024020715582163800_r4a', 'first-page': '59', 'volume': '31', 'year': '1966', 'journal-title': 'Ark. Fysik'} / Ark. Fysik (1966)
10.1103/PhysRev.171.1 / Phys. Rev. (1968)
10.1103/PhysRevLett.22.807 / Phys. Rev. Letters (1969)
{'key': '2024020715582163800_r6a', 'first-page': '827', 'volume': '3S', 'year': '1970', 'journal-title': 'Intern. J. Quantum Chem.'} / Intern. J. Quantum Chem. (1970)
{'key': '2024020715582163800_r7'}
10.1103/PhysRevA.1.37 / Phys. Rev. A (1970)
{'key': '2024020715582163800_r9'}
{'key': '2024020715582163800_r10'}
10.1147/rd.91.0002 / IBM J. Res. Develop. Suppl. (1965)
10.1063/1.1701494 / J. Chem. Phys. (1965)
10.1016/0009-2614(70)80167-1 / Chem. Phys. Letters (1970)
{'key': '2024020715582163800_r14'}
{'key': '2024020715582163800_r15'}
{'key': '2024020715582163800_r16'}
{'key': '2024020715582163800_r17', 'first-page': '223', 'volume': '2', 'year': '1966', 'journal-title': 'J. Computational Phys.'} / J. Computational Phys. (1966)
{'key': '2024020715582163800_r18'}
{'key': '2024020715582163800_r19'}

Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 5:07 p.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:19 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 9:18 a.m.)
Issued	53 years, 9 months ago (Nov. 15, 1971)
Published	53 years, 9 months ago (Nov. 15, 1971)
Published Print	53 years, 9 months ago (Nov. 15, 1971)

Funders 0

None

BibTeX

@article{Schwarz_1971, title={Approximate Numerical Hartree—Fock Method for Molecular Calculations}, volume={55}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1675568}, DOI={10.1063/1.1675568}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Schwarz, Karlheinz and Connolly, John W. D.}, year={1971}, month=nov, pages={4710–4714} }

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