DOI: 10.1002/jcc.540030413. Improved <scp>SCF</scp> convergence acceleration

10.1002/jcc.540030413

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractAn improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsically divergent or slowly convergent cases. Comparisons indicate that the method is superior to the recently proposed quadratically convergent (QC–SCF) method of Bacskay.

Bibliography

Pulay, P. (1982). Improved SCF convergence acceleration. Journal of Computational Chemistry, 3(4), 556â560. Portico.

Authors 1

P. Pulay (first)

References 15 Referenced 1,114

10.1016/0009-2614(80)80396-4
10.1007/BF00551337
10.1002/qua.560070407
10.1103/RevModPhys.32.179
10.1063/1.1680203
10.1063/1.1681510
10.1016/0009-2614(73)80309-4
10.1080/00268977400102171
10.1016/0009-2614(75)85494-7
{'key': 'e_1_2_1_9_2', 'first-page': '129', 'volume-title': 'Methods of Molecular Quantum Mechanics', 'author': 'McWeeny R.', 'year': '1969'} / Methods of Molecular Quantum Mechanics by McWeeny R. (1969)
10.1063/1.437627
10.1080/00268976900100941
10.1016/0009-2614(78)80019-0
10.1016/0009-2614(73)80424-5 / Chem. Phys. Lett. by Neilsen W. B. (1973)
10.1016/0301-0104(81)85156-7

Dates

Type	When
Created	20 years, 7 months ago (Dec. 28, 2004, 1:38 p.m.)
Deposited	1 year, 10 months ago (Oct. 19, 2023, 10:28 a.m.)
Indexed	1 day, 20 hours ago (Aug. 21, 2025, 1:02 p.m.)
Issued	42 years, 8 months ago (Dec. 1, 1982)
Published	42 years, 8 months ago (Dec. 1, 1982)
Published Online	20 years, 11 months ago (Sept. 7, 2004)
Published Print	42 years, 8 months ago (Dec. 1, 1982)

Funders 0

None

BibTeX

@article{Pulay_1982, title={Improved <scp>SCF</scp> convergence acceleration}, volume={3}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540030413}, DOI={10.1002/jcc.540030413}, number={4}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Pulay, P.}, year={1982}, month=dec, pages={556–560} }

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