New perspectives in multireference perturbation theory: The n-electron valence state approach

Theoretical Chemistry Accounts

Volumn 117, Issue 5-6, 2007, Pages 743-754

  Angeli, Celestino ^a   Pastore, Mariachiara ^a   Cimiraglia, Renzo ^a  

^a UNIVERSITY OF FERRARA   (Italy)

Author keywords

Free base porphin; Internally contracted CI; Multireference perturbation theory; NEVPT

Indexed keywords

EID: 34247882766     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-006-0207-0     Document Type: Article

References (64)

1. Møller C, Plesset MS (1934) Phys Rev 46:618
2. Huron B, Malrieu JP, Rancurel P (1973) J Chem Phys 58:5745
3. Andersson K, Malmqvist P, Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem 94:5483
4. Andersson K, Malmqvist P, Roos BO (1992) J Chem Phys 96:1218
5. Dyall KG (1995) J Chem Phys 102:4909
6. Angeli C, Cimiraglia R, Evangelisti S, Leininger T, Malrieu JP (2001) J Chem Phys 114:10252
7. McLean AD, Liu B (1973) J Chem Phys 58:1066
8. McWeeny R (1989) Methods of molecular quantum mechanics. Academic, New York
9. Meyer W (1977) In: Schaefer HF III, (ed), Modern theoretical chemistry, vol. 3, Plenum, New York
10. Siegbahn PEM (1980) Int J Quantum Chem 18:1229
11. Angeli C, Cimiraglia R, Malrieu JP (2002) J Chem Phys 117:9138
12. Angeli C, Cimiraglia R, Malrieu JP (2001) Chem Phys Lett 350:297
13. Angeli C, Evangelisti S, Cimiraglia R, Maynau D (2002) J Chem Phys 117:10525
14. Epstein PS (1925) Phys Rev 28:695
15. Nesbet RK (1955) Proc R Soc London, Ser A 230:312
16. Forsberg N, Malmqvist P (1997) Chem Phys Lett 274:196
17. Bloch C (1958) Nucl Phys 6:329
18. Brandow B (1967) Rev Mod Phys 39:771
19. Lindgren I (1974) J Phys B 7:244.1
20. Daudey J, Malrieu JP (1982) In: Carbò R (ed), Current aspects of quantum chemistry 1981. Elsevier, Amsterdam
21. Angeli C, Borini S, Cestari M, Cimiraglia R (2004) J Chem Phys 121:4043
22. Zaitsevskii A, Malrieu JP (1995) Chem Phys Lett 223:597
23. Werner HJ (1996) Mol Phys 89:645
24. Angeli C, Cimiraglia R (2005) Comput Phys Comm 166:53
25. Angeli C, Cimiraglia R (2005) Comput Phys Comm 171:63
26. Fuchssteiner B, Oevel W. MuPAD, version 2.5.3 for Linux. Mupad research group, University of Paderborn, http://www.mupad.de
27. Angeli C, Bories B, Cavallini A, Cimiraglia R (2006) J Chem Phys 124:054108
28. Pastore M, Angeli C, Cimiraglia R (2006) Chem Phys Lett 422:522
29. Angeli C, Calzado C, Cimiraglia R, Malrieu JP (2006) J Chem Phys 124:234109
30. Pastore M, Angeli C, Cimiraglia R (2006) Chem Phys Lett 426:445
31. Werner HJ, Knowles PJ (1988) J Chem Phys 89:5803
32. DALTON, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/ dalton.html
33. Andersson M, Barysz A, Bernhardsson M, Blomberg RA, Cooper DL, Fülscher MP, de Graaf C, Hess BA, Karlström G, Lindh R, Malmqvist PÁ, NakajimaT, Neogrády P, Olsen J, Roos BO, Schimmelpfennig B, Schütz M, Seijo L, Serrano-Andrés L, Siegbahn PEM, Thorsteinsson JST, Veryazov V, Widmark PO (2002). Molcas5.4
34. Angeli C, Borini S, Cimiraglia R (2004) Theor Chem Acc 111:352
35. Angeli C, Borini S, Ferrighi L, Cirairaglia R (2005) J Chem Phys 122:114304
36. Angeli C, Borini S, Cavallini A, Cestari M, Cimiraglia R, Ferrighi L, Sparta M (2006) Int J Quantum Chem 106:686
37. Havenith R, Taylor P, Angeli C, Cimiraglia R, Ruud K (2004) J Chem Phys 120:4619
38. Dolphin D (1978-1979) The porphyrins, vol. 1-7, pp. 740. Academic, New York
39. Minaev B, Ågren H (2005) Chem Phys 315:215
40. Hasegawa J, Takata K, Miyahara T, Neya S, Frisch MJ, Nakatsuji H (2005) J Phys Chem A 109:3187
41. Nakatsuji H, Hasegawa JY, Hada M (1996) J Chem Phys 104:2321
42. Tokita Y, Hasegawa JY, Nakatsuji H (1998) J Phys Chem A 102:1843
43. Kitao O, Ushiyama H, Miura N (1999) J Chem Phys 110:2936
44. Nooijen M, Bartlett R.T (1997) J Chem Phys 107:6812
45. Gwaltney SR, Bartlett RJ (1998) J Chem Phys 108:6790
46. Serrano-Andrés L, Marchán M, Rubio M, Roos BO (1998) Chem Phys Lett 295:195
47. Celani P, Werner HJ (2000) J Chem Phys 112:5546
48. Hashimoto T, Choe EK, Nakano H, Hirao K (1999) J Phys Chem A 103:1894
49. Bauernschmitt R, Ahlrichs R (1996) Chem Phys Lett 256:454
50. Stratmann R, Seuseria G, Frisch M (1998) J Chem Phys 109:8218
51. van Gisbergen S, Rosa A, Ricciardi G, Baerends E (1999) J Chem Phys 111:2499
52. Sundholm D (2000) Phys Chem Chem Phys 2:2275
53. Rimington C, Mason SF, Kennard O (1958) Spectrochim Acta 12:65
54. Anex BG, Umans RS (1964) J Am Chem Soc 86:5026
55. Edwards L, Dolphin DH, Gouterman M, Adler AD (1971) J Mol Spectrosc 38:16
56. Gouterman M (1959) J Chem Phys 30:1139
57. Gouterman M, Wagnière G, Snyder LC (1963) J Mol Spectrosc 11:108
58. Weiss C, Kobayashi H, Gouterman M (1965) J Mol Spectrosc 16:415
59. Almöf J, Fischer TH, Gassman PG, Gosh A, Häser M (1993) J Phys Chem 97:10964
60. Merchán M, Orti E, Roos BO (1994) Chem Phys Lett 221:136
61. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257
62. Merchán M, Orti E, Roos BO (1994) Chem Phys Lett 226:27
63. Kim BF, Bohandy J (1978) J Mol Spectrosc 73:332
64. Nagashima U, Takada T, Ohono K (1986) J Chem Phys 85:4524