Benchmark full-CI calculation on C2H2: Comparison with (SC)2-CI and other truncated-CI approaches

Chemical Physics Letters

Volumn 288, Issue 2-4, 1998, Pages 348-355

  Ben Amor, Nadia ^a   Evangelisti, Stefano ^b   Maynau, Daniel ^a   Rossi, Elda ^c  

^a European Theoretical Spectroscopy Facility   (France)

^b UNIVERSITY OF BOLOGNA   (Italy)

^c CINECA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0032557290     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)00289-9     Document Type: Article

References (33)

1. Siegbahn P.E.M. Chem. Phys. Lett. 109:1984;417.
2. Knowles P.J., Handy N.C. Chem. Phys. Lett. 111:1984;315.
3. Bauschlicher C.W., Langhoff S.R. Chem. Phys. Lett. 135:1987;67.
4. Bauschlicher C.W., Langhoff S.R. J. Chem. Phys. 86:1987;5595.
5. Bauschlicher C.W., Langhoff S.R. J. Chem. Phys. 89:1988;4246.
6. Evangelisti S., Bendazzoli G.L., Gagliardi L. Chem. Phys. 185:1994;47.
7. Gagliardi L., Bendazzoli G.L., Evangelisti S. Mol. Phys. 91:1997;861.
8. Bauschlicher C.W., Taylor P.R. J. Chem. Phys. 86:1987;5600.
9. Olsen J., Roos B.O., Jørgensen P., Jensen H.J.Aa. J. Chem. Phys. 89:1988;2185.
10. Zarrabian S., Sarma C.R., Paldus J. Chem. Phys. Lett. 155:1989;183.
11. Harrison R.J., Zarrabian S. Chem. Phys. Lett. 158:1989;393.
12. Olsen J., Jørgensen P., Simons J. Chem. Phys. Lett. 169:1990;463.
13. G.L. Bendazzoli, S. Evangelisti, J. Chem. Phys. 98 (1993) 3141; G.L. Bendazzoli, S. Evangelisti, Int. J. Quantum Chem. Symp. 27 (1993) 287.
14. G.L. Bendazzoli, S. Evangelisti, J. Chem. Phys. 98 (1993) 3141; G.L. Bendazzoli, S. Evangelisti, Int. J. Quantum Chem. Symp. 27 (1993) 287.
15. S. Evangelisti, G.L. Bendazzoli, R. Ansaloni, E. Rossi, Chem. Phys. Lett. 233 (1995) 353; R. Ansaloni, E. Rossi, S. Evangelisti, in: B. Hertzberger, G. Serrazzi (Eds.), High Performance Computing and Networking, Lecture Notes in Computer Science, vol. 919, Springer, 1995; S. Evangelisti, G.L. Bendazzoli, R. Ansaloni, F. Durì, E. Rossi, Chem. Phys. Lett. 252 (1996) 437.
16. S. Evangelisti, G.L. Bendazzoli, R. Ansaloni, E. Rossi, Chem. Phys. Lett. 233 (1995) 353; R. Ansaloni, E. Rossi, S. Evangelisti, in: B. Hertzberger, G. Serrazzi (Eds.), High Performance Computing and Networking, Lecture Notes in Computer Science, vol. 919, Springer, 1995; S. Evangelisti, G.L. Bendazzoli, R. Ansaloni, F. Durì, E. Rossi, Chem. Phys. Lett. 252 (1996) 437.
17. S. Evangelisti, G.L. Bendazzoli, R. Ansaloni, E. Rossi, Chem. Phys. Lett. 233 (1995) 353; R. Ansaloni, E. Rossi, S. Evangelisti, in: B. Hertzberger, G. Serrazzi (Eds.), High Performance Computing and Networking, Lecture Notes in Computer Science, vol. 919, Springer, 1995; S. Evangelisti, G.L. Bendazzoli, R. Ansaloni, F. Durì, E. Rossi, Chem. Phys. Lett. 252 (1996) 437.
18. Gagliardi L., Bendazzoli G.L., Evangelisti S. J. Comp. Chem. 18:1997;1329.
19. Davidson E.R. J. Comp. Phys. 17:1975;87.
20. E. Rossi, G.L. Bendazzoli, S. Evangelisti, J. Comp. Chem., in press.
21. J.L. Heully, J.P. Malrieu, Chem. Phys. Lett. 199 (1992) 545; J.P. Malrieu, I. Nebot-Gil, J. Sanchez-Marin, J. Chem. Phys. 100 (1993) 1440; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, J. Chem. Phys. 103 (1995) 2576; J. Sanchez-Marin, I. Nebot-Gil, D. Maynau, J.P. Malrieu, Theor. Chem Acta 92 (1995) 241; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, Theor. Chem. Acta 95 (1997) 215.
22. J.L. Heully, J.P. Malrieu, Chem. Phys. Lett. 199 (1992) 545; J.P. Malrieu, I. Nebot-Gil, J. Sanchez-Marin, J. Chem. Phys. 100 (1993) 1440; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, J. Chem. Phys. 103 (1995) 2576; J. Sanchez-Marin, I. Nebot-Gil, D. Maynau, J.P. Malrieu, Theor. Chem Acta 92 (1995) 241; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, Theor. Chem. Acta 95 (1997) 215.
23. J.L. Heully, J.P. Malrieu, Chem. Phys. Lett. 199 (1992) 545; J.P. Malrieu, I. Nebot-Gil, J. Sanchez-Marin, J. Chem. Phys. 100 (1993) 1440; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, J. Chem. Phys. 103 (1995) 2576; J. Sanchez-Marin, I. Nebot-Gil, D. Maynau, J.P. Malrieu, Theor. Chem Acta 92 (1995) 241; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, Theor. Chem. Acta 95 (1997) 215.
24. J.L. Heully, J.P. Malrieu, Chem. Phys. Lett. 199 (1992) 545; J.P. Malrieu, I. Nebot-Gil, J. Sanchez-Marin, J. Chem. Phys. 100 (1993) 1440; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, J. Chem. Phys. 103 (1995) 2576; J. Sanchez-Marin, I. Nebot-Gil, D. Maynau, J.P. Malrieu, Theor. Chem Acta 92 (1995) 241; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, Theor. Chem. Acta 95 (1997) 215.
25. J.L. Heully, J.P. Malrieu, Chem. Phys. Lett. 199 (1992) 545; J.P. Malrieu, I. Nebot-Gil, J. Sanchez-Marin, J. Chem. Phys. 100 (1993) 1440; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, J. Chem. Phys. 103 (1995) 2576; J. Sanchez-Marin, I. Nebot-Gil, D. Maynau, J.P. Malrieu, Theor. Chem Acta 92 (1995) 241; I. Nebot-Gil, J. Sanchez-Marin, J.P. Malrieu, J.L. Heully, D. Maynau, Theor. Chem. Acta 95 (1997) 215.
26. Nebot-Gil I., Sanchez-Marin J., Malrieu J.P., Heully J.L., Maynau D. Chem. Phys. Lett. 234:1995;45.
27. Widmark P.-O., Malmqvist P.-A., Roos B.O. Theor. Chim. Acta. 77:1990;291.
28. W.L. Jolly, Modern Inorganic Chemistry, McGraw-Hill, New York, 1984.
29. G. Herzberg, Molecular Spectra and Molecular Structure - II. Infrared and Raman Spactra of Polyatomic Molecules, D. Van Nostrand, Princeton, 1964.
30. H.-J. Werner, P.J. Knowles, J. Chem. Phys. 89 (1988) 5803; P.J. Knowles, H.-J. Werner, Chem. Phys. Lett. 145 (1988) 514.
31. H.-J. Werner, P.J. Knowles, J. Chem. Phys. 89 (1988) 5803; P.J. Knowles, H.-J. Werner, Chem. Phys. Lett. 145 (1988) 514.
32. MOLPRO is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions of J. Almlöf, R. Amos, S. Elbert, K. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. Stone.
33. J.V. Pitarch, J. Sanchez-Marin, I. Nebot-Gil, N. Ben Amor, Chem. Phys. Lett., submitted for publication.