A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications

Journal of Chemical Physics

Volumn 136, Issue 2, 2012, Pages

  Mao, Shuneng ^a   Cheng, Lan ^a,c   Liu, Wenjian ^a   Mukherjee, Debashis ^b  

^a PEKING UNIVERSITY   (China)

^b DEPARTMENT OF MATERIALS SCIENCE   (India)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AVOIDED CROSSINGS; COMPLETE BASIS SET LIMIT; COMPUTATIONAL EXPENSE; DOUBLET STATE; EXPERIMENTAL VALUES; FULL CONFIGURATION INTERACTION; LOW-LYING EXCITED STATE; MULTI REFERENCE; PERTURBATION THEORY; POTENTIAL ENERGY CURVES; PRODUCTION LEVEL; SECOND ORDER PERTURBATION THEORY; SINGLET STATE; SMALL MOLECULES; SPIN MULTIPLICITY; THEORETICAL DEVELOPMENT; VIBRATIONAL ENERGY LEVELS;

ELECTRONIC STATES; GROUND STATE; MOLECULES; POTENTIAL ENERGY;

PERTURBATION TECHNIQUES;

EID: 84858751178     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3672085     Document Type: Article

References (58)

1. S. Mao, L. Cheng, W. Liu, and D. Mukherjee, J. Chem. Phys. 136, 024105 (2012). 10.1063/1.3672083
2. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
3. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998). 10.1080/002689798168448
4. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
5. D. Datta and D. Mukherjee, J. Chem. Phys. 134, 054122 (2011). 10.1063/1.3537740
6. K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
7. K. Andersson, P.-A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
8. K. Hirao, Chem. Phys. Lett. 190, 374 (1992). 10.1016/0009-2614(92)85354-D
9. Y.-K. Choe, Y. Nakao, and K. Hirao, J. Chem. Phys. 115, 621 (2001). 10.1063/1.1379328 (Pubitemid 32680594)
10. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001). 10.1063/1.1361246 (Pubitemid 32616407)
11. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002). 10.1063/1.1515317
12. Y. G. Khait, J. Song, and M. R. Hoffmann, J. Chem. Phys. 117, 4133 (2002). 10.1063/1.1497642
13. E. Rosta and P. R. Surjn, J. Chem. Phys. 116, 878 (2002). 10.1063/1.1427918 (Pubitemid 34091392)
14. D. Pahari, S. K. Chattopadhyay, S. Das, D. Mukherjee, and U. S. Mahapatra, in Theory and Applications of Computational Chemistry: The First 40 Years in Quantum Chemistry, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), p. 581.
15. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999). 10.1021/jp9832995
16. U. S. Mahapatra, S. Chattopadhyay, and R. K. Chaudhuri, J. Chem. Phys. 129, 024108 (2008). 10.1063/1.2952666
17. U. S. Mahapatra, S. Chattopadhyay, and R. K. Chaudhuri, J. Chem. Phys. 130, 014101 (2009). 10.1063/1.3043364
18. F. A. Evangelista, A. C. Simmonett, H. F. Schaefer III, D. Mukherjee, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 4728 (2009). 10.1039/b822910d
19. K. G. Dyall, J. Chem. Phys. 102, 4909 (1995). 10.1063/1.469539
20. A. Szabados, J. Chem. Phys. 134, 174113 (2011). 10.1063/1.3585604
21. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery Jr., J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
22. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Symp. 13, 225 (1979). 10.1002/qua.560160825
23. P. C. Hansen, in SIAM Monographs on Mathematical Modeling and Computation (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1998).
24. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 128, 044110 (2008). 10.1063/1.2830236 (Pubitemid 351191590)
25. J. M. Rintelman, I. Adamovic, S. Varganov, and M. S. Gordon, J. Chem. Phys. 122, 044105 (2005). 10.1063/1.1817891 (Pubitemid 41047580)
26. V. V. Ivanov, L. Adamowicz, and D. I. Lyakh, J. Mol. Struct.: THEOCHEM 768, 97 (2006). 10.1016/j.theochem.2006.04.043
27. A. Engels-Putzka and M. Hanrath, J. Mol. Struct.: THEOCHEM 902, 59 (2009). 10.1016/j.theochem.2009.02.012
28. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
29. R. C. Sahni, J. Chem. Phys. 25, 332 (1956). 10.1063/1.1742881
30. L. A. Curtiss and J. A. Pople, J. Chem. Phys. 90, 2522 (1989). 10.1063/1.455945
31. C. W. Bauschlicher Jr., S. R. Langhoff, and P. R. Taylor, J. Chem. Phys. 93, 502 (1990). 10.1063/1.459550
32. M. Jaszuski, B. O. Roos, and P.-O. Widmark, J. Chem. Phys. 75, 306 (1981). 10.1063/1.441781
33. E. Miliordos and A. Mavridis, J. Chem. Phys. 128, 144308 (2008). 10.1063/1.2902284 (Pubitemid 351537165)
34. J. Olsen, P. Jrgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104, 8007 (1996). 10.1063/1.471518
35. S. Das, D. Mukherjee, and M. Kllay, J. Chem. Phys. 132, 074103 (2010). 10.1063/1.3310288
36. C. W. Bauschlicher Jr., S. R. Langhoff, P. R. Taylor, N. C. Handy, and P. J. Knowles, J. Chem. Phys. 85, 1469 (1986). 10.1063/1.451238
37. X. Li and J. Paldus, J. Chem. Phys. 102, 8897 (1995). 10.1063/1.468943
38. D. Datta and D. Mukherjee, J. Chem. Phys. 131, 044124 (2009). 10.1063/1.3185356
39. J. Pitarch-Ruiz, J. Sanchez-Marin, A. M. Velasco, and I. Martin, J. Chem. Phys. 129, 054310 (2008). 10.1063/1.2953584
40. C. W. Bauschlicher Jr. and S. R. Langhoff, J. Chem. Phys. 86, 5595 (1987). 10.1063/1.452534
41. X. Li and J. Paldus, J. Chem. Phys. 129, 054104 (2008). 10.1063/1.2961033
42. H. Larsen, J. Olsen, P. Jrgensen, and O. Christiansen, J. Chem. Phys. 113, 6677 (2000). 10.1063/1.1311294 (Pubitemid 32027290)
43. G. K.-L. Chan, M. Kllay, and J. Gauss, J. Chem. Phys. 121, 6110 (2004). 10.1063/1.1783212
44. E. San Fabin and L. Pastor-Abia, Theor. Chim. Acta 118, 637 (2007). 10.1007/s00214-007-0356-9
45. A. Engels-Putzka and M. Hanrath, Mol. Phys. 107 (2009). 10.1080/00268970902724922
46. D. E. Woon and J. Thom H. Dunning, J. Chem. Phys. 100, 2975 (1994). 10.1063/1.466439
47. D. Feller, J. Chem. Phys. 96, 6104 (1992). 10.1063/1.462652
48. D. Feller, J. Chem. Phys. 98, 7059 (1993). 10.1063/1.464749
49. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
50. A. Halkier, T. Helgaker, P. Jrgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998). 10.1016/S0009-2614(98)00111-0
51. R. J. L. Roy, Technical Report, University of Waterloo Chemical Physics Research Report CP-663, see http://leroy.uwaterloo.ca/programs/ (2007).
52. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
53. H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5802 (1981). 10.1063/1.440893
54. C. W. Bauschlicher Jr. and S. R. Langhoff, J. Chem. Phys. 89, 4246 (1988). 10.1063/1.455702
55. L. R. Kahn, P. J. Hay, and I. Shavitt, J. Chem. Phys. 61, 3530 (1974). 10.1063/1.1682533
56. A. J. C. Varandas, J. Chem. Phys. 131, 124128 (2009). 10.1063/1.3237028
57. M. Hanauer and A. Köhn, J. Chem. Phys. 134, 204111 (2011). 10.1063/1.3592786
58. S. Das, S. Pathak, R. Maitra, and D. Mukherjee, in Recent Progress in Coupled Cluster Methods, edited by, P. rsky, J. Paldus, and, J. Pittner, (Springer, Berlin, 2010).