On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets

Computer Physics Communications

Volumn 133, Issue 2-3, 2001, Pages 189-201

  Martin, Jan M L ^a   Bauschlicher Jr, Charles W ^b   Ricca, Alessandra ^b  

^a W ^*  (Israel)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; INTEGRATION; PROBABILITY DENSITY FUNCTION; SENSITIVITY ANALYSIS; SET THEORY;

MOLECULAR DENSITY FUNCTIONAL THEORY;

MOLECULAR DYNAMICS;

EID: 0035151496     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(00)00174-0     Document Type: Article

References (35)

1. Hohenberg P., Kohn W. Phys. Rev. 136:1964;864.
2. Kohn W., Sham L.J. Phys. Rev. 140:1965;1133.
3. Parr R.G., Yang W. Density Functional Theory of Atoms and Molecules. 1989;Oxford University Press, Oxford.
4. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B.G., Chen W., Wong M.W., Andres J.L., Head-Gordon M., Replogle E.S., Pople J.A. Gaussian 98, Revision A.7. 1998;Gaussian, Inc. Pittsburgh, PA.
5. http://www.gaussian.com/.
6. Lebedev V.I. Comp. Math. Math. Phys. (USSR). 15:1975;48 Comp. Math. Math. Phys. (USSR). 16:1976;10 Siberian Math. J. 18:1977;99.
7. Lebedev V.I. Comp. Math. Math. Phys. (USSR). 15:1975;48 Comp. Math. Math. Phys. (USSR). 16:1976;10 Siberian Math. J. 18:1977;99.
8. Lebedev V.I. Comp. Math. Math. Phys. (USSR). 15:1975;48 Comp. Math. Math. Phys. (USSR). 16:1976;10 Siberian Math. J. 18:1977;99.
9. Lebedev V.I., Skorokhodov A.L. Russ. Acad. Sci. Dokl. Math. 45:1992;587.
10. Lebedev V.I. Russ. Acad. Sci. Dokl. Math. 50:1995;283.
11. Lebedev V.I., Laikov D.N. Dokl. Math. 59:1999;477.
12. Adamson R.D. Ph.D. Thesis. 1999;Trinity College, Cambridge.
13. http://ket.ch.cam.ac.uk/people/ross/thesis/.
14. Murray C.W., Handy N.C., Laming G.J. Mol. Phys. 78:1993;997.
15. Boys S.F., Handy N.C. Proc. Roy. Soc. A. 311:1969;309.
16. Handy N.C., Boys S.F. Theor. Chim. Acta. 31:1973;195.
17. Becke A.D. J. Chem. Phys. 88:1988;2547.
18. Stratmann R.E., Scuseria G.E., Frisch M.J. Chem. Phys. Lett. 257:1996;213.
19. Hehre W.J., Radom L., Schleyer P. von Ragué, Pople J.A. Ab initio Molecular Orbital Theory. 1986;Wiley, New York.
20. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007.
21. Dunning T.H. Jr, Peterson K.A., Woon D.E. Correlation consistent basis sets for molecular calculations. Schleyer P. von Ragué. Encyclopedia of Computational Chemistry. 1998;Wiley & Sons, Chichester.
22. Wadt W.R., Hay P.J. J. Chem. Phys. 82:1985;284.
23. Becke A.D. J. Chem. Phys. 98:1993;5648.
24. see also Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. J. Phys. Chem. 98:1994;11623.
25. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
26. Becke A.D. Phys. Rev. A. 38:1988;3098.
27. Perdew J.P. Phys. Rev. B. 33:1986;8822. Erratum Phys. Rev. B. 34:1986;7406.
28. Perdew J.P. Phys. Rev. B. 33:1986;8822. Erratum Phys. Rev. B. 34:1986;7406.
29. Gill P.M.W., Johnson B.G., Pople J.A. Chem. Phys. Lett. 209:1993;506.
30. Johnson B.G., Frisch M.J. J. Chem. Phys. 100:1994;7429.
31. Burant J.C., Strain M.C., Scuseria G.E., Frisch M.J. Chem. Phys. Lett. 258:1996;45.
32. Hurley M.M., Pacios L.F., Christiansen P.A., Ross R.B., Ermler W.C. J. Chem. Phys. 84:1986;6840.
33. O. Blum, R. Carmielli, J.M.L. Martin, D. Milstein, Organometallics, in press.
34. Schaftenaar G. MOLDEN 3.6. 1999;CMBI, University of Nijmegen, The Netherlands.
35. http://www.cmbi.kun.nl/~schaft/molden/molden.html.