DOI: 10.1002/jcc.540070305. An unconventional scf method for calculations on large molecules

An unconventional scf method for calculations on large molecules

10.1002/jcc.540070305

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractAn unconventional SCF method for calculations on large molecules with more than 100 basis functions is described. Storage problems which arise in conventional SCF schemes when storing more than 107 integrals are avoided by repeated calculation of integrals. The resulting increase in computational times is kept at a reasonable level by (a) improving the initial guess, (b) accelerating convergence, (c) employing a recursive construction of the Fock matrix, and (d) eliminating insignificant integrals from the calculation by a density‐weighted cutoff criterion. Sample calculations show that, compared with conventional SCF calculations, computational times increase by 25%–75% depending on the basis set and the shape of the molecule.

Bibliography

Cremer, D., & Gauss, J. (1986). An unconventional scf method for calculations on large molecules. Journal of Computational Chemistry, 7(3), 274â282. Portico.

Authors 2

Dieter Cremer (first)
JüRgen Gauss (additional)

References 52 Referenced 67

10.1103/RevModPhys.23.69
10.1098/rspa.1951.0048
{'key': 'e_1_2_1_3_2', 'volume-title': 'Bibliography of Ab Initio Molecular Wave Functions', 'author': 'Richards W. G.', 'year': '1971'} / Bibliography of Ab Initio Molecular Wave Functions by Richards W. G. (1971)
{'key': 'e_1_2_1_3_3', 'volume-title': 'Quantum Chemistry Literature Data Base, Bibliography of ab initio Calculations for 1978–1980', 'author': 'Ohno K.', 'year': '1982'} / Quantum Chemistry Literature Data Base, Bibliography of ab initio Calculations for 1978–1980 by Ohno K. (1982)
{'key': 'e_1_2_1_3_4', 'volume-title': 'Molecular Wave Functions and Properties', 'author': 'Snyder L. C.', 'year': '1972'} / Molecular Wave Functions and Properties by Snyder L. C. (1972)
10.1063/1.1672392
10.1063/1.1674902
10.1007/BF00533485
10.1007/978-1-4757-0887-5_1
10.1002/jcc.540030314
see also (b)J. J.Kaufmann P. C.Hariharan andH. E.Popkiein Proceedings of the 1981 Texas Conference on Theoretical Approaches to Chemical Dynamics Austin 1981.
{'key': 'e_1_2_1_6_2', 'first-page': '47', 'volume': '2', 'author': 'Roothaan C. C. J.', 'year': '1963', 'journal-title': 'Meth. Comp. Phys.'} / Meth. Comp. Phys. by Roothaan C. C. J. (1963)
10.1016/0009-2614(80)80396-4
10.1016/0009-2614(79)80761-7
10.1063/1.433330
10.1016/0009-2614(79)85175-1
10.1007/BF00551337
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10.1063/1.432764
10.1063/1.441834
10.1080/00268977000101001
10.1098/rspa.1956.0100
10.1007/BF00551255
10.1098/rspa.1970.0203
10.1002/qua.560040505
10.1007/BF00526008
10.1016/S0065-3276(08)60124-0
10.1063/1.445592
10.1063/1.439369
10.1002/jcc.540040106
10.1002/jcc.540040107 / J. Comp. Chem. by Rico J. F. (1983)
10.1063/1.446325
10.1007/BF01125899
10.1016/0301-0104(81)85156-7
10.1021/ja00434a001
10.1021/ja00518a013
(c) CN N2+ HNO+:See ref.8.
10.1007/BF01184320
10.1016/0009-2614(73)80424-5 / Chem. Phys. Lett. by Neilsen W. B. (1973)
10.1016/0009-2614(71)80005-2
A similar method has been suggested byM.Dupuis J.Rys andH.King QCPE 338 Bloomington Indiana 1977.
10.1016/0009-2614(73)80513-5
10.1063/1.1681647 / J. Chem. Phys. by Wilhite D. L. (1975)
10.1063/1.433820
10.1073/pnas.69.10.2942
10.1016/0041-5553(63)90267-2
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10.1016/0021-9991(78)90001-3
10.1002/jcc.540020114
D.Cremer E.Kraka J.Gaúss andC. W.Bock J. Am. Chem. Soc. in press.
We thank an unknown referee for this suggestion.
All calculations have been carried out on a CDC 76M possessing a SCM of 150000 and an LCM of 300000 octal words. Due to the limited size of the SCM most of the matrix manipulations had to be carried out in the LCM. This should be kept in mind when comparing cpu times of this work with those obtained for other computers.

Dates

Type	When
Created	20 years, 7 months ago (Jan. 1, 2005, 7:24 p.m.)
Deposited	1 year, 9 months ago (Oct. 21, 2023, 8:10 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 7:10 a.m.)
Issued	39 years, 2 months ago (June 1, 1986)
Published	39 years, 2 months ago (June 1, 1986)
Published Online	20 years, 11 months ago (Sept. 1, 2004)
Published Print	39 years, 2 months ago (June 1, 1986)

Funders 0

None

BibTeX

@article{Cremer_1986, title={An unconventional scf method for calculations on large molecules}, volume={7}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540070305}, DOI={10.1002/jcc.540070305}, number={3}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Cremer, Dieter and Gauss, JüRgen}, year={1986}, month=jun, pages={274–282} }

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