Optimized virtual orbitals for correlated calculations: An alternative approach

Molecular Physics

Volumn 103, Issue 15-16, 2005, Pages 2141-2157

  Neogrády, Pavel ^a   Pitoňák, Michal ^a   Urban, Miroslav ^a  

^a Faculty of Natural Sciences   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; FUNCTIONS; OPTIMIZATION; PERTURBATION TECHNIQUES;

CORRELATED WAVE FUNCTIONS; DIPOLE MOMENTS; OPTIMIZED VIRTUAL ORBITAL SPACE (OVOS); SECOND ORDER PERTURBATION THEORY;

MOLECULAR PHYSICS;

EID: 27844597966     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500096251     Document Type: Article

References (71)

1. L. Adamowicz, R.J. Bartlett. J. chem. Phys., 86, 6314 (1987).
2. L. Adamowicz, R.J. Bartlett, A.J. Sadlej. J. chem. Phys., 88, 5749 (1988).
3. C. Sosa, J. Geertsen, G.W. Trucks, R.J. Bartlett, J.A. Franz. Chem. Phys. Lett., 159, 148 (1989).
4. J. Čížek. J. chem. Phys., 45, 4256 (1966).
5. G.D. Purvis, R.J. Bartlett. J. chem. Phys., 76, 1910 (1982).
6. R.J. Bartlett. In Modern Electronic Structure Theory, Part II, D.R. Yarkony (Ed.), pp. 1047, World Scientific, Singapore (1995).
7. M. Urban, I. Černušák, V. Kellö. In Methods in Computational Chemistry, S. Wilson (Ed.), p. 117, Plenum Press, New York (1987).
8. J. Paldus, X. Li. Adv. Chem. Phys., 110, 1 (1999).
9. T.J. Lee, G. Scuseria. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S.R. Langhoff (Ed.), p. 47, Kluwer Academic Publishers, Dordrecht (1995).
10. J. Gauss. In Encyclopedia of Computational Chemistry, P. von Ragué Schleyer (Ed.), pp. 615-636, John Wiley & Sons, Chichester (1998).
11. T. Helgaker, P. Jørgensen, J. Olsen. Molecular Electronic-Structure Theory, John Wiley & Sons, Chichester (2000).
12. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon. Chem. Phys. Lett., 157, 479 (1989).
13. J.D. Watts, J. Gauss, R.J. Bartlett. Chem. Phys. Lett., 200, 1 (1992).
14. M. Urban, J. Noga, S.J. Cole, R.J. Bartlett. J. chem. Phys., 83, 4041 (1985).
15. L. Adamowicz. J. phys. Chem., 93, 1780 (1989).
16. W. Klopper, J. Noga, H. Koch, T. Helgaker. Theor. Chem. Acc., 97, 164 (1997).
17. H. Jørgen, Aa Jensen, P. Jørgensen, H. Agren, J. Olsen. J. chem. Phys., 88, 3834 (1988).
18. J. Wasilewski. Int. J. quantum Chem., 39, 649 (1991);
19. J. Wasilewski, S. Zelek, M. Wierzbowska. Int. J. quantum Chem., 60, 1027 (1996).
20. P. Pulay, S. Saebø. Theor. Chim. Acta, 69, 367 (1986);
21. J.W. Boughton, P. Pulay. J. comput. Chem., 14, 736 (1993).
22. W.D. Laidig, G.D. Purvis, R.J. Bartlett. J. phys. Chem., 89, 2161 (1985).
23. M. Schütz, G. Hetzer, H.-J. Werner. J. chem. Phys., 111, 5691 (1999).
24. M. Schütz, H.-J. Werner. J. chem. Phys., 114, 661 (2001).
25. T. Korona, K. Pflüger, H.-J. Werner. Phys. Chem. Chem. Phys., 6, 2059 (2004).
26. H. Koch, A. Sánches de Merás. J. chem. Phys., 113, 508 (2000).
27. H. Koch, A. Sánches de Merás, T.B. Pedersen. J. chem. Phys., 118, 9481 (2003).
28. P. Constans, G.E. Scuseria. Collect. Czech. Chem. Commun., 68, 357 (2003).
29. P. Constans, P.Y. Ayala, G.E. Scuseria. J. chem. Phys., 113, 10451 (2000).
30. J. Noga, R.J. Bartlett. J. chem. Phys., 86, 7041 (1987).
31. S.A. Kucharski, R.J. Bartlett. J. chem. Phys., 97, 4282 (1992).
32. S. Kucharski, M. Kolaski, R.J. Bartlett. J. chem. Phys., 114, 692 (2001).
33. M. Musial, S.A. Kucharski, R.J. Bartlett. J. chem. Phys., 116, 4382 (2002).
34. X. Li, J. Paldus. J. chem. Phys., 107, 6257 (1997).
35. P. Piecuch, S.A. Kucharski, R.J. Bartlett. J. chem. Phys., 110, 6103 (1998).
36. M. Noojien. J. chem. Phys., 111, 10815 (1999).
37. M. Urban, P. Neogrády, I. Hubač. In Recent Advances in Coupled-Cluster Methods, Vol. 3, R.J. Bartlett (Ed.), pp. 275-306, World Scientific, Singapore (1997).
38. E.A. Hylleraas. Z. Phys., 54, 347 (1929).
39. L. Adamowicz. Int. J. quantum Chem. Symp., 25, 71 (1991).
40. T.H. Dunning Jr, K.A. Peterson. J. chem. Phys., 113, 7799 (2000).
41. P. Jurečka, P. Hobza. Chem. Phys. Lett., 365, 89 (2002).
42. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, J.A. Pople. J. chem. Phys., 109, 7764 (1998).
43. K. Andersson, M. Barysz, A. Bernhardsson, M.R.A. Blomberg, D.L. Cooper, T. Fleig, M.P. Fülscher, C. de Graaf, B.A. Hess, G. Karlströn, R. Lindh, P.-A. Malmqvist, P. Neogrády, J. Olsen, B.O. Roos, A.J. Sadlej, M. Schütz, B. Schimmelpfennig, L. Seijo, L. Serrano-Andrés, P.E.M. Siegbahn, J. Ståring, T. Thorsteinsson, V. Veryazov, P.O. Widmark. MOLCAS, Version 5, Lund University, Sweden (2000).
44. A.J. Sadlej. Collect. Czech. Chem. Commun., 53, 1995 (1988).
45. T.H. Dunning Jr, K.A. Peterson. In Encyclopedia of Computational Chemistry, P. Von Rague Schleyer (Ed.), John Wiley & Sons, Chichester (1998).
46. D.E. Woon, T.H. Dunning Jr. J. chem. Phys., 100, 2975 (1994).
47. M. Urban, R.J. Bartlett. J. Am. chem. Soc., 110, 4926 (1988).
48. T. van Mourik, G.J. Harris, O.L. Polyansky, J. Tennyson, A.G. Csásár, P.J. Knowles. J. chem. Phys., 115, 3706 (2001).
49. W. Klopper, T. Helgaker. Theor. Chem. Acc., 99, 265 (1998).
50. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, A.K. Wilson. Chem. Phys. Lett., 286, 243 (1998).
51. K.A. Peterson, R.A. Kendall, T.H. Dunning Jr. J. chem. Phys., 99, 9790 (1993).
52. F. Pawlowski, A. Halkier, P. Jørgensen, K.L. Bak, T. Helgaker, W. Klopper. J. chem. Phys., 118, 2539 (2003).
53. J. Pittner, J. Šmydke, P. Čársky, I. Hubač. J. molec. Struct. (THEOCHEM), 547, 239 (2001).
54. K.P. Huber, G.H. Herzberg. Constants of Diatomic Molecules, Van Nostrand-Reinhold, New York (1979).
55. B.A. Flowers, P.G. Szalay, J.F. Stanton, M. Kallay, J. Gauss, A.G. Csaszar. J. phys. Chem., 108, 3195 (2004).
56. T.A. Ruden, T. Helgaker, P. Jørgensen, J. Olsen. Chem. Phys. Lett., 371, 62 (2003).
57. M. Kallay, J. Gauss. J. chem. Phys., 120, 6841 (2004).
58. J. Mášik, and I. Hubač. In Quantum Systems in Chemistry and Physics: Trends in Methods and Applications, R. McWeeny, J. Maruani, Y.G. Smeyers, S. Wilson (Eds), pp. 282-308, Kluwer Academic, Dordrecht (1997).
59. L. Adamowicz, W.D. Laidig, R.J. Bartlett. Int. J. quantum Chem., 18, 245 (1984).
60. N.C. Handy, H.F. Schaefer. J. chem. Phys., 81, 5031 (1984).
61. A.C. Scheiner, G.E. Scuseria, J.E. Rice, T.J. Lee, H.F. Schaefer. J. chem. Phys., 87, 5361 (1987).
62. J. Gauss, J.E. Stanton. J. chem. Phys., 116, 1773 (2002).
63. P. Jørgensen, T. Helgaker. J. chem. Phys., 89, 1560 (1988).
64. I. Černušák, G.H.F. Diercksen, A.J. Sadlej. Phys. Rev. A, 33, 814.
65. G. Maroulis, 1998, J. chem. Phys., 108, 5432 (1986).
66. M. Urban, P. Neogrády, J. Raab, G.H.F. Diercksen. Collect. Czech. Chem. Commun., 63, 1409 (1998).
67. M. Medved, M. Urban, V. Kellö, V., G.H.F. Diercksen. J. molec. Struc. (THEOCHEM), 547, 219 (2001).
68. A. Halkier, H. Koch, O. Christiansen, P. Jørgensen, T. Helgaker. J. chem. Phys., 107, 849 (1997).
69. K.L. Bak, J. Gauss, T. Helgaker, P. Jørgensen, J. Olsen. Chem. Phys. Lett., 319, 563 (2000).
70. M. Medved, M. Urban, J. Noga. Theor. Chem. Acc., 98, 75 (1997).
71. J.S. Muenter. J. molec. Spectrosc., 55, 490 (1975).