Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms

Journal of Molecular Structure: THEOCHEM

Volumn 718, Issue 1-3, 2005, Pages 219-224

  Canal Neto, A ^a   Muniz, E P ^a   Centoducatte, R ^a   Jorge, F E ^a  

^a FEDERAL UNIVERSITY OF ESPÍRITO SANTO   (Brazil)

Author keywords

Ab initio calculations; Electronic structure; Gaussian basis sets; H, He, first and second row atoms; HF and MP2 energies

Indexed keywords

ANION; HELIUM; HYDROGEN;

ACCURACY; ARTICLE; ATOM; CORRELATION ANALYSIS; NORMAL DISTRIBUTION; POLARIZATION; WAVEFORM;

EID: 15044348892     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.11.037     Document Type: Article

References (36)

1. R. Poirier, R. Kari, and G. Csizmadia Handbook of Gaussian Basis Sets 1985 Elsevier New York
2. J. Andzelm, S. Huzinaga, M. Klobukowski, E. Radzio-Andzelm, Y. Takai, and H. Tatewaki Gaussian Basis Sets for Molecular Calculations 1984 Elsevier Amsterdam
3. T.H. Dunning Jr., and P.J. Hay Methods Electronic Structure Theory 1977 Plenum New York
4. R. Ahlrichs, and P.R. Taylor J. Chim. Phys. 78 1981 315
5. S. Huzinaga Comput. Phys. Rep. 2 1985 279
6. E.R. Davidson, and D. Feller Chem. Rev. 86 1986 681
7. W.J. Hehre, L. Radom, P.R. Schleyer, and J.A. Pople Ab initio Molecular Orbital Theory 1986 Wiley New York (and references therein)
8. S. Wilson Adv. Chem. Phys. 67 1987 439
9. T.H. Dunning Jr. J. Chem. Phys. 53 1970 2823
10. A.D. McLean, and G.S. Chandler J. Chem. Phys. 72 1980 5639
11. S. Huzinaga J. Chem. Phys. 42 1965 1293
12. S. Huzinaga, Approximate atomic functions II, Report, Department of Chemistry, University of Alberta, Edmonton, Canada, 1971.
13. F.B. van Duijneveldt, Gaussian basis sets for the atoms H-Ne for use in molecular calculations, IBM research report RJ945, San Jose, 1971.
14. J.G.C.M. van Duijneveldt-van de Rijdt, and F.B. van Duijneveldt J. Mol. Struct. (Theochem) 89 1982 185
15. J.R. Mohallem, R.M. Dreizler, and M. Trsic Int. J. Quantum Chem. Symp. 20 1986 45
16. F.E. Jorge, and E.V.R. de Castro Chem. Phys. Lett. 302 1999 454
17. E.V.R. de Castro, F.E. Jorge, and J.C. Pinheiro Chem. Phys. 243 1999 1
18. J.C. Pinheiro, F.E. Jorge, and E.V.R. de Castro J. Mol. Struct. (Theochem) 491 1999 81
19. R. Centoducatte, E.V.R. de Castro, and F.E. Jorge Can. J. Chem. 79 2001 121
20. A. Canal Neto, F.E. Jorge, and M. de Castro Int. J. Quantum Chem. 82 2002 126
21. F.E. Jorge, and A. Canal Neto J. Mol. Struct. (Theochem) 589-590 2002 359
22. R.C. Raffenetti J. Chem. Phys. 58 1973 4452
23. A. Schafer, H. Horn, and R. Ahlrichs J. Chem. Phys. 97 1992 2571
24. A. Schafer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
25. J. Almlöf, and P.R. Taylor J. Chem. Phys. 86 1987 4070
26. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
27. R.A. Kendall, T.H. Dunning Jr., and R.J. Harrison J. Chem. Phys. 96 1992 6796
28. D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 98 1993 1358
29. S.J. Chakravorty, G. Corongiu, J.R. Flores, V. Sonnad, E. Clementi, V. Carravetta, I. Cacelli, Modern Techniques in Computational Chemistry, MOTECC-89, ESCOM, Leiden, 1989.
30. H. Tatewaki, T. Koga, Y. Sakai, and A.J. Thakkar J. Chem. Phys. 101 1994 4945
31. C. Froese-Fisher The Hartree-Fock Method for Atoms 1977 Wiley New York
32. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision A.I, Gaussian Inc., Pittsburgh, PA, 1995.
33. J.S. Binkley, and J.A. Pople Int. J. Quantum Chem. 9 1975 229
34. H. Hotop, and W.C. Lineberger J. Phys. Chem. Ref. Data 4 1975 539
35. A.G. Maki, and F.J. Lovas J. Mol. Spectrosc. 85 1981 368
36. B. Coquart, and J.C. Prudhomme J. Mol. Spectrosc. 87 1981 75