Hartree-Fock-limit energies and structures with a few dozen distributed Gaussians

Chemical Physics Letters

Volumn 438, Issue 1-3, 2007, Pages 139-143

  Tasi, Gyula ^a   Császár, Attila G ^b  

^a UNIVERSITY OF SZEGED   (Hungary)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; GLOBAL OPTIMIZATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

GAUSSIAN-TYPE BASIS FUNCTIONS (GTF); HARTREE-FOCK BASIS-SET LIMIT (HFL); MOLECULAR SYSTEMS; VARIATIONAL ENERGIES;

ELECTRON ENERGY LEVELS;

EID: 33947507899     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.02.056     Document Type: Article

References (35)

1. Hehre W.J., Radom L., Schleyer P.v.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), John Wiley & Sons, New York
2. Boys S.F. Proc. Roy. Soc. A 200 (1950) 542
3. Wells B.H., and Wilson S. J. Phys. B: At. Mol. Opt. Phys. 22 (1989) 1285
4. Moncrieff D., and Wilson S. J. Phys. B: At. Mol. Opt. Phys. 27 (1994) 1
5. Da Costa H.F.M., Da Silva A.B.F., Mohallem J.R., Simas A.M., and Trsic M. Chem. Phys. 154 (1991) 379
6. Jorge F.E., Centoducatte R., and De Castro E.V.R. Theor. Chem. Acc. 103 (2000) 477
7. Jensen F. J. Chem. Phys. 110 (1999) 6601
8. Jensen F. Theor. Chem. Acc. 104 (2000) 484
9. Bruun J., Helgaker T., and Jensen F. Mol. Phys. 102 (2004) 2559
10. Matito E., Kobus J., and Styszynski J. Chem. Phys. 321 (2006) 277
11. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
12. Feller D. J. Chem. Phys. 96 (1992) 6104
13. Császár A.G., Allen W.D., and Schaefer III H.F. J. Chem. Phys. 108 (1998) 9751
14. Jensen F. Theor. Chem. Acc. 113 (2005) 267
15. Karton A., and Martin J.M.L. Theor. Chem. Acc. 115 (2005) 330
16. Froese-Fischer C. Comput. Phys. Rep. 3 (1986) 273
17. Laaksonen L., Pyykkö P., and Sundholm D. Comput. Phys. Rep. 4 (1986) 313
18. Jensen F. Theor. Chem. Acc. 113 (2005) 187
19. Preuß H. Z. Naturfosch. 11a (1956) 823
20. Whitten J.L. J. Chem. Phys. 44 (1966) 359
21. Schwartz M.E., and Schaad L.J. J. Chem. Phys. 46 (1967) 4112
22. Frost A.A. J. Chem. Phys. 47 (1967) 3707
23. Tonachini G., and Schlegel H.B. J. Chem. Phys. 87 (1987) 514
24. Helgaker T., and Almlöf J. J. Chem. Phys. 89 (1988) 4889
25. Hashimoto K., and Osamura Y. Chem. Phys. Lett. 164 (1989) 353
26. Cencek W., and Rychlewski J. J. Chem. Phys. 98 (1993) 1252
27. Tachikawa M., Taneda K., and Mori K. Int. J. Quantum Chem. 75 (1999) 497
28. Hellmann H. Einführung in die Quantenchemie (1937), Franz Deuticke, Leipzig and Vienna
29. Feynman R.P. Phys. Rev. 56 (1939) 340
30. Obara S., and Saika A. J. Chem. Phys. 84 (1986) 3963
31. Schäfer A., Horn H., and Ahlrichs R. J. Chem. Phys. 97 (1992) 2571
32. Csendes T. Acta Cybernet. 8 (1988) 361
33. Scales L.E. Introduction to Non-linear Optimization (1985), Macmillan Publishers, London
34. Koga T., Watanabe S., Kanayama K., and Yasuda R. J. Chem. Phys. 103 (1995) 3000
35. Klopper W., and Kutzelnigg W. J. Molec. Struct. (Theochem) 135 (1986) 339