Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework: An efficient and novel approach

Journal of Chemical Physics

Volumn 138, Issue 9, 2013, Pages

  Bhattacharya, Debarati ^a   Vaval, Nayana ^a   Pal, Sourav ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION INTENSITY; COUPLED-CLUSTER METHODS; ELECTRONIC TRANSITION; LAGRANGIAN FORMULATIONS; OFF-DIAGONAL MATRIX ELEMENTS; OSCILLATOR STRENGTHS; TRANSITION DIPOLE MOMENTS; TRANSITION MOMENTS;

EXCITATION ENERGY; EXCITED STATES; NUMERICAL METHODS; WAVE FUNCTIONS;

DIPOLE MOMENT;

EID: 84874882963     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4793277     Document Type: Article

References (60)

1. G. Scholes, Annu. Rev. Phys. Chem. 54, 57 (2003). 10.1146/annurev. physchem.54.011002.103746
2. D. Toptygin, J. Fluoresc. 13, 201 (2003). 10.1023/A:1025033731377
3. L. I. Schiff, Quantum Mechanics, 3rd ed. (McGraw-Hill, New York, 1968), Chaps. 11 and 14.
4. H. Okabe, Photochemistry of Small Molecules (Wiley-Interscience, New York, 1978).
5. R. Crossley, Phys. Scr. T8, 117 (1984). 10.1088/0031-8949/1984/T8/020
6. J. Cizek, J. Chem. Phys. 45, 4256 (1966); 10.1063/1.1727484
7. J. Cizek, Adv. Chem. Phys. 14, 35 (1969); 10.1002/9780470143599
8. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); 10.1146/annurev.pc.32.100181.002043
9. J. Paldus, in Methods in Computational Molecular Physics, NATO ASI Series B, edited by, S. Wilson, and, G. H. F. Dierckson, (Plenum, New York, 1992), pp. 99-104.
10. H. J. Monkhorst, Int. J. Quantum Chem. 12 (S11), 421 (1977); 10.1002/qua.560120850
11. E. Dalgaard and H. J. Monkhorst, Phys. Rev. A 28, 1217 (1983). 10.1103/PhysRevA.28.1217
12. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); 10.1063/1.458814
13. H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 93, 3345 (1990). 10.1063/1.458815
14. R. J. Rico and M. Head-Gordon, Chem. Phys. Lett. 213, 224 (1993). 10.1016/0009-2614(93)85124-7
15. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1 (1998). 10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0. CO;2-Z
16. K. Emrich, Nucl. Phys. A 351, 379 (1981). 10.1016/0375-9474(81)90179-2
17. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. 26 (S18), 255 (1984); 10.1002/qua.560260826
18. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (VCH, New York, 1994), Vol. 5, p. 65.
19. H. Nakatsuji and K. Hirao, J. Chem. Phys. 68, 2053 (1978); 10.1063/1.436028
20. H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978); 10.1016/0009-2614(78) 89113-1
21. H. Nakatsuji, Chem. Phys. Lett. 67, 329 (1979). 10.1016/0009-2614(79) 85172-6
22. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982). 10.1063/1.444231
23. I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987). 10.1016/0370-1573(87)90073-1
24. D. Mukherjee, Pramana 12, 203 (1979). 10.1007/BF02846388
25. M. Haque and U Kaldor, Chem. Phys. Lett. 117, 347 (1985). 10.1016/0009-2614(85)85242-8
26. S. Pal, M. Rittby, R. J. Bartlett, D. Sinha, and D. Mukherjee, J. Chem. Phys. 88, 4357 (1988). 10.1063/1.453795
27. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 291 (1989). 10.1016/S0065-3276(08)60629-2
28. D. Mukherjee, R. K. Moitre, and A. Mukhopadhyay, Mol. Phys. 30, 1861 (1975). 10.1080/00268977500103351
29. H. Reitz and W. Kutzelnigg, Chem. Phys. Lett. 66, 111 (1979). 10.1016/0009-2614(79)80379-6
30. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
31. A. Balkova, S. A. Kucharski, L. Meissner, and R. J. Bartlett, J. Chem. Phys. 95, 4311 (1991). 10.1063/1.461754
32. P. Durand and J. P. Malrieu, Adv. Chem. Phys. 67, 321 (1987). 10.1002/9780470142936.ch6
33. S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Phys. Rev. A 35, 4930 (1987). 10.1103/PhysRevA.35.4930
34. L. Meissner, K. Jankowski, and J. Wasilewski, Int. J. Quantum Chem. 34, 535 (1988). 10.1002/qua.560340607
35. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
36. U. S. Mahapatra, B. Datta, and D. Mukherjee, in Recent Advances in Coupled-Cluster Methods, edited by, R. J. Bartlett, (World Scientific, Singapore, 1997).
37. U. S. Mahapatra, B. Datta, B. Bandopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
38. J. Olsen, A. M. S. de Marás, H. J. A. Jensen, and P. Jørgensen, Chem. Phys. Lett. 154, 380 (1989). 10.1016/0009-2614(89)85373- 4
39. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). 10.1063/1.464746
40. H. Koch, R. Kobayashi, A. M. S. de Marás, and P. Jørgensen, J. Chem. Phys. 100, 4393 (1994). 10.1063/1.466321
41. M. D. Prasad, Theor. Chim. Acta 88, 383 (1994). 10.1007/BF01113556
42. O. Christiansen, A. Halkier, H. Koch, T. Helgaker, and P. Jorgensen, J. Chem. Phys. 108, 2801 (1998). 10.1063/1.475671
43. C. Hättig and A. Köhn, J. Chem. Phys. 117, 6939 (2002). 10.1063/1.1506918
44. M. Pabst and A. Kohn, J. Chem. Phys. 129, 214101 (2008). 10.1063/1.3023118
45. L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A 37, 1926 (1988). 10.1103/PhysRevA.37.1926
46. M. Barysz, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 193, 373 (1992). 10.1016/0009-2614(92)85645-Q
47. M. Barysz, Theor. Chim. Acta 90, 257 (1995). 10.1007/BF01113471
48. D. Ajitha and S. Pal, J. Chem. Phys. 114, 3380 (2001). 10.1063/1.1343901
49. A. Bag, P. U. Manohar, N. Vaval, and S. Pal, J. Chem. Phys. 131, 024102 (2009). 10.1063/1.3167796
50. P. Jorgensen and T. Helgaker, J. Chem. Phys. 89, 1560 (1988). 10.1063/1.455152
51. J. Arponen, Ann. Phys. (N.Y.) 151, 311 (1983); 10.1016/0003-4916(83) 90284-1
52. J. Arponen, R. F. Bishop, and E. Pajanne, Phys. Rev. A 36, 2519 (1987); 10.1103/PhysRevA.36.2519
53. J. Arponen, R. F. Bishop, and E. Pajanne, Phys. Rev. A 36, 2539 (1987). 10.1103/PhysRevA.36.2539
54. R. F. Bishop, J. Arponen, and E. Pajanne in Aspects of Many-Body Effects in Molecules and Extended Systems, Lecture Notes in Chemistry Vol. 50, edited by, D. Mukherjee, (Springer-Verlag, 1989), p. 78;
55. N. Vaval, K. B. Ghose and S. Pal, J. Chem. Phys. 101, 4914 (1994). 10.1063/1.467413
56. N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984). 10.1063/1.447489
57. 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, "GAMESS: General atomic and molecular electronic structure system.," J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
58. J. F. Stanton, J. Gauss, S. A. Perera, J. D. Watts, A. D. Yau, M. Nooijen, N. Oliphant, P. G. Szalay, W. J. Lauderdale, S. R. Gwaltney, S. Beck, A. Balková, D. E. Bernholdt, K. K. Baeck, P. Rozyczko, H. Sekino, C. Huber, J. Pittner, W. Cencek, D. Taylor, and R. J. Bartlett, Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor); HONDO/GAMESS (M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery). ACES II a program product of the Quantum Theory Project, University of Florida, 2006.
59. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
60. A. H. Laufer and J. R. McNesby, Can. J. Chem. 43, 3487 (1965). 10.1139/v65-495