A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: Spin projections and wavefunction overlaps

Theoretical Chemistry Accounts

Volumn 122, Issue 3-4, 2009, Pages 197-206

  Hanrath, Michael ^a   Engels Putzka, Anna ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

Coupled cluster; Electronic structure; MRCC; Multi reference; State selective

Indexed keywords

EID: 60749137374     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-008-0499-3     Document Type: Article

References (52)

1. Coester F (1958) Nucl Phys 7:421
2. Coester F, Kümmel H (1960) Nucl Phys 17:477
3. Roos BO, Linse P, Siegbahn P, Blomberg M (1982) Chem Phys 66:197
4. Andersson K, Malmquist P-Å, Roos BO, Sadlej A3, Wolinsky K (1990) J Phys Chem 94:5483
5. Anderson K, Malmquist P, Roos BO (1992) J Chem Phys 96:1218
6. Mukherjee D, Moitra RK, Mukhopadhyay A (1975) Mol Phys 30:1861
7. Mukherjee D (1977) Mol Phys 33:955
8. Lindgren I (1978) Int J Quantum Chem Symp 12:33
9. Lindgren I, Mukherjee D (1987) Phys Reports 151:93
10. Mukherjee D, Pal S (1989) Adv Quantum Chem 20:291
11. Jeziorski B, Monkhorst HJ (1981) Phys Rev A 24:1668
12. Paldus J, Li X (1999) Adv Chem Phys 110:1
13. Jeziorski B, Paldus J (1989) J Chem Phys 90:2714
14. Evangelista FA, Allen WD, Schaefer HF III (2006) J Chem Phys 125:154113
15. Evangelista FA, Allen WD, Schaefer HF III (2007) J Chem Phys 127:024102
16. Oliphant N, Adamowicz L (1991) J Chem Phys 94:1229
17. Li X, Paldus J (1997) J Chem Phys 107:6257
18. Li X, Paldus J (2008) J Chem Phys 128:144118
19. Li X, Paldus J (2008) J Chem Phys 128:144119
20. Mahapatra US, Datta B, Mukherjee D (1998) Mol Phys 94:157
21. Mahapatra US, Datta B, Mukherjee D (1999) J Chem Phys 110:6171
22. Masik J, Hubac 1, Mach P (1998) J Chem Phys 108:6571
23. Hubac I, Pittner J, Carsky P (2000) J Chem Phys 112:8779
24. Pittner J (2003) J Chem Phys 118:10876
25. Pittner J, Li X, Paldus J (2005) Mol Phys 103:2239
26. Hanrath M (2005) J Chem Phys 123:84102
27. Hanrath M (2006) Chem Phys Lett 420:426
28. Hanrath M (2008) J Chem Phys 128:154118
29. Hanrath M (2008) Mol Phys 106:1949
30. Pople JA, Binkley JS, Seeger R (1976) Int J Quantum Chem Symp 10:1
31. Bartlett RJ (1981) Ann Rev Phys Chem 32:359
32. Piecuch P, Oliphant N, Adamowicz L (1993) J Chem Phys 99:1875
33. Kowalski K, Piecuch P (2000) J Chem Phys 113:8490
34. Lyakh DI, Ivanov VV, Adamowicz L (2005) J Chem Phys 122:24108
35. Kowalski K, Piecuch P (2001) Chem Phys Lett 344:165
36. Piecuch P, Kucharski SA, Kowalski K (2001) Chem Phys Lett 344:176
37. Kallay M, Szalay PG, Surjan PR (2002) J Chem Phys 117:980
38. Hanrath M (2008) Theor Chem Acc 121:187
39. Engels-Putzka A, Hanrath M (2008) Mol Phys (submitted)
40. Hehre W, Ditchfield R, Pople J (1972) J Chem Phys 56:2257
41. Karlstrom G, Lindh R, Malmqvist P-O, Roos BO, Ryde U, Veryazov V, Widmark P-O, Cossi M, Schimmelpfennig B, Neogrady P et al (2003) Comput Mater Sci 28:222
42. Brehms V (2001) form31, Bonn University
43. Jeziorski B, Paldus J (1988) J Chem Phys 88:5673
44. Li X, Paldus J (1994) J Chem Phys 101:8812
45. Nooijen M (1996) J Chem Phys 104:2638
46. Knowles PJ, Hampel C, Werner H-J (1993) J Chem Phys 99:5219
47. Noga J, Bartlett RJ (1987) J Chem Phys 86:7041
48. Olsen J (2000) J Chem Phys 113:7140
49. Duch W, Karwowski J (1985) Comp Phys Rep 2:93
50. Duch W, Karwowski J (1982) Int J J Quantum Chem 22:783
51. Szalay PG, Gauss J (2000) J Chem Phys 112:4027
52. Heckert M, Heun O, Gauss J, Szalay PG (2006) J Chem Phys 124:124105