Calculation of MP2 and coupled-cluster molecular properties using the Q-integral method

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 14691-14698

  De Oliveira, H C B ^a   Rangel, F C ^a   Esteves, C S ^b   Vieira, F M C ^a   Mundim, K C ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

^b FEDERAL UNIVERSITY OF UBERLÂNDIA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO QUANTUM CHEMISTRY; ATOMIC BASIS SET; CORRELATION CORRECTIONS; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; EQUILIBRIUM DISTANCES; INTEGRAL METHOD; MOLECULAR PROPERTIES; POLARIZABILITIES; POTENTIAL ENERGY CURVES; QUANTUM-MECHANICAL CALCULATION; ROVIBRATIONAL SPECTROSCOPY; ROVIBRATIONAL SPECTRUM; SECOND ORDERS; SELF-CONSISTENT FIELD; SOURCE CODES;

POTENTIAL ENERGY; QUANTUM THEORY;

EQUILIBRIUM CONSTANTS;

EID: 73949136215     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904807b     Document Type: Article

References (38)

1. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
2. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
3. Gauss, J.; Cremer, D. Chem. Phys. Lett 1988, 150, 280.
4. Noga, J.; Bartlett, R. J. J. Chem. Phys. 1987, 86, 7041.
5. Kucharski, S. A.; Bartlett, R. J. Theor. Chim. Acta 1991, 80, 387.
6. Hartree, D. R. Proc. Cambridge Philos. Soc. 1928, 24, 111;
7. Hartree, D. R. Proc. Cambridge Philos. Soc.1929, 25, 225.
8. Fock, V. Z. Phys. 1930, 61, 126.
9. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
10. Pople, J. A.; Nesbet, R. K. J. Chem. Phys. 1954, 22, 571.
11. Häser, M.; Ahlrichs, R. J. Comput. Chem. 1989, 10, 104.
12. Dyczmons, V. Theor. Chim. Acta 1973, 28, 307.
13. Ahlrics, R. Theor. Chim. Acta 1974, 33, 157.
14. Strout, D. L.; Scuseria, G. E. J. Chem. Phys. 1995, 102, 8448.
15. Mundim, K. C. Phys. A 2005, 350, 338.
16. Oliveira, H. C. B.; Esteves, C. S.; Gargano, R.; Nascimento, M. A. C.; Malbouisson, L. A. C.; Mundim, K. C. Int. J. Quantum Chem. 2008, 108, 2540-2549.
17. Szabo, A.; Ostlund, N. S.; Modem Quantum Chemistry; Dover Publications: New York, 1996.
18. Cohen, H. D.; Roothaan, C. C. J. Chem. Phys. 1965, 43, 34.
19. Dykstra, C. E.; Liu, S. Y.; Malik, D. J. Adv. Chem. Phys. 1990, 75, 37.
20. Tsallis, C. Quíym. Nova 1994, 17, 468.
21. Tsallis, C. J. Stat Phys. 1988, 52, 479.
22. Borges, E. P. J. Phys. A 1998, 31, 5281.
23. Murrel, J. N.; Carter, S.; Farantos, S. C.; Huxley, P.; Varandas, A. J. C.; Molecular potential energy functions; John Wiley & Sons: New York, 1984.
24. Dickinson, A. S.; Certain, P. R. J. Chem. Phys. 1968, 49, 4209.
25. Dunham, J. L. Phys. Rev. 1932, 41, 721.
26. Esteves, C. S.; Oliveira, H. C. B.; Ribeiro, L.; Gargano, R.; Mundim, K. C. Chem. Phys. Lett. 2006, 427, 10.
27. Oliveira, H. C. B.; Fonseca, T. L.; Castro, M. A.; Amaral, O. A. V.; Cunha, S. J. Chem. Phys. 2003, 119, 8417.
28. Fonseca, T. L.; Oliveira, H. C. B.; Amaral, O. A. V.; Castro, M. A. Chem. Phys. Lett 2005, 413, 356.
29. Fonseca, T. L.; Castro, M. A.; Oliveira, H. C. B. Chem. Phys. Lett 2007, 442, 259.
30. Mundim, K. C.; Tsallis, C. Int. J. Quantum Chem. 1996, 58 (4), 373.
31. Moret, M. A.; Pascutti, P. G.; Mundim, K. C.; Bisch, P. M.; Nogueira, E., Jr. Phys. Rev. E 2001, 63, 020901(R).
32. Espínola, L. E.; Neto, J. J. S.; Mundim, K. C.; Mundim, M. S. P.; Gargano, R. Chem. Phys. Lett 2002, 361, 271.
33. Andrade, M. D.; Mundim, K. C.; Malbouisson, L. A. C. Int. J. Quantum Chem. 2005, 103, 493.
34. Andrade, M. D.; Nascimento, M. A. C.; Mundim, K. C.; Malbouisson, L. A. C. Int. J. Quantum Chem. 2006, 106, 2700.
35. Neider, J. A.; Mead, R. Comput. J. 1965, 7, 308.
36. Levenberg, K. J. Numer. Anal. 1944, 16, 588.
37. Marquardt, D. J. Appl. Math. 1963, 11, 431.
38. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993. 14. 1347.