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International Journal of Quantum Chemistry

Volumn 111, Issue 13, 2011, Pages 3273-3279

A perspective on the CASPT2 method

(1) Pulay, Peter a

a UNIVERSITY OF ARKANSAS (United States)

Author keywords

CASPT2; CASSCF; electronic spectroscopy; multireference methods; static electron correlation

Indexed keywords

CASPT2; CASSCF; ELECTRONIC SPECTROSCOPY; MULTIREFERENCE METHODS; STATIC ELECTRON CORRELATION;

EID: 79960992659 PISSN: 00207608 EISSN: 1097461X Source Type: Journal
DOI: 10.1002/qua.23052 Document Type: Review

Times cited : (180)

References (66)

1
- 6944251055
- MÃller, C.,; Plesset, M. S., Phys Rev 1934, 46, 618.
- (1934) Phys Rev , vol.46 , pp. 618
- Mãller, C.¹ Plesset, M.S.²

2
- 33751554101
- Andersson, K.,; Malmqvist, P.-Å.,; Roos, B. O.,; Sadlej, A. J.,; Wolinski, K. J., Phys Chem 1990, 94, 5477.
- (1990) Phys Chem , vol.94 , pp. 5477
- Andersson, K.¹ Malmqvist, P.-Å.² Roos, B.O.³ Sadlej, A.J.⁴ Wolinski, K.J.⁵

3
- 36448998619
- Andersson, K.,; Malmqvist, P.-Å.,; Roos, B. O., J Chem Phys 1992, 96, 1218.
- (1992) J Chem Phys , vol.96 , pp. 1218
- Andersson, K.¹ Malmqvist, P.-Å.² Roos, B.O.³

4
- 0141991885
- Karlström, G.,; Lindh, R.,; Malmqvist, P.-Å.,; Roos, B. O.,; Ryde, U.,; Veryazov, V.,; Widmark, P.-O.,; Cossi, M.,; Schimmelpfennig, B.,; Neogrady, P.,; Seijo, L., Comput Mater Sci 2003, 28, 222.
- (2003) Comput Mater Sci , vol.28 , pp. 222
- Karlström, G.¹ Lindh, R.² Malmqvist, P.-Å.³ Roos, B.O.⁴ Ryde, U.⁵ Veryazov, V.⁶ Widmark, P.-O.⁷ Cossi, M.⁸ Schimmelpfennig, B.⁹ Neogrady, P.¹⁰ Seijo, L.¹¹

5
- 0004245508
- a package of ab initio programs
- Werner, H.-J.,; Knowles, P. J.,; Manby, F. R.,; Schütz, M.,; Celani, P.,; Knizia, G.,; Korona, T.,; Lindh, R.,; Mitrushenkov, A.,; Rauhut, G.,; Adler, T. B.,; Amos, R. D.,; Bernhardsson, A.,; Berning, A.,; Cooper, D. L.,; Deegan, M. J. O.,; Dobbyn, A. J.,; Eckert, F.,; Goll, E.,; Hampel, C.,; Hesselmann, A.,; Hetzer, G.,; Hrenar, T.,; Jansen, G.,; Köppl, C.,; Liu, Y.,; Lloyd, A. W.,; Mata, R. A.,; May, A. J.,; McNicholas, S. J.,; Meyer, W.,; Mura, M. E.,; Nicklass, A.,; Palmieri, P.,; Pflüger, K.,; Pitzer, R.,; Reiher, M.,; Shiozaki, T.,; Stoll, H.,; Stone, A. J.,; Tarroni, R.,; Thorsteinsson, T.,; Wang, M.,; Wolf, A., MOLPRO, a package of ab initio programs.
- MOLPRO
- Werner, H.-J.¹ Knowles, P.J.² Manby, F.R.³ Schütz, M.⁴ Celani, P.⁵ Knizia, G.⁶ Korona, T.⁷ Lindh, R.⁸ Mitrushenkov, A.⁹ Rauhut, G.¹⁰ Adler, T.B.¹¹ Amos, R.D.¹² Bernhardsson, A.¹³ Berning, A.¹⁴ Cooper, D.L.¹⁵ Deegan, M.J.O.¹⁶ Dobbyn, A.J.¹⁷ Eckert, F.¹⁸ Goll, E.¹⁹ Hampel, C.²⁰ more..

6
- 0002438497
- Yarkony, D. R. Ed.; World Scientific: Singapore, p.
- Andersson, K.,; Roos, B. O., In Modern Electronic Structure Theory;, Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Vol. 2, p 55.
- (1995) Modern Electronic Structure Theory , vol.2 , pp. 55
- Andersson, K.¹ Roos, B.O.²

7
- 85134278824
- Dykstra, C. E. Frenking, G. Kim, K. Scuseria, G. Eds.; Elsevier: Amsterdam, p.
- Roos, B. O., In Theory and Applications of Computational Chemistry: The First Forty Years;, Dykstra, C. E., Frenking, G., Kim, K., Scuseria, G., Eds.; Elsevier: Amsterdam, 2005; p 725.
- (2005) Theory and Applications of Computational Chemistry: The First Forty Years , pp. 725
- Roos, B.O.¹

8
- 49149090180
- Roos, B. O.,; Andersson, K.,; Fülscher, M. P.,; Malmqvist, P.-Å.,; Andres, L. S.,; Pierloot, K.,; Merchan, M., Adv Chem Phys 1996, 93, 219.
- (1996) Adv Chem Phys , vol.93 , pp. 219
- Roos, B.O.¹ Andersson, K.² Fülscher, M.P.³ Malmqvist, P.-Å.⁴ Andres, L.S.⁵ Pierloot, K.⁶ Merchan, M.⁷

9
- 0032948388
- Roos, B. O., Acc Chem Res 1999, 32, 137.
- (1999) Acc Chem Res , vol.32 , pp. 137
- Roos, B.O.¹

10
- 0001333639
- Merchan, M.,; Serrano-Andres, L.,; Fülscher, M. P.,; Roos, B. O., Recent Adv Comput Chem 1999, 4, 161.
- (1999) Recent Adv Comput Chem , vol.4 , pp. 161
- Merchan, M.¹ Serrano-Andres, L.² Fülscher, M.P.³ Roos, B.O.⁴

11
- 24344476778
- Serrano-Andres, L.,; Merchan, M., J Mol Struct THEOCHEM 2005, 729, 99.
- (2005) J Mol Struct THEOCHEM , vol.729 , pp. 99
- Serrano-Andres, L.¹ Merchan, M.²

12
- 79961017399
- Solomon, E. I. Scott, R. A. King, B. Eds.; Wiley: Chichester, p.
- Roos, B. O., In Computational Inorganic and Bioinorganic Chemistry;, Solomon, E. I., Scott, R. A., King, B., Eds.; Wiley: Chichester, 2009; p 147.
- (2009) Computational Inorganic and Bioinorganic Chemistry , pp. 147
- Roos, B.O.¹

13
- 79960973665
- Brändas, E. J. Kryachko, E. S. Eds.; Springer: Berlin, p.
- Roos, B. O.,; Malmqvist, P.-Å.,; Gagliardi, L., In Fundamental World of Quantum Chemistry;, Brändas, E. J.,; Kryachko, E. S., Eds.; Springer: Berlin, 2003; Vol. 2, p 435.
- (2003) Fundamental World of Quantum Chemistry , vol.2 , pp. 435
- Roos, B.O.¹ Malmqvist, P.-Å.² Gagliardi, L.³

14
- 34249729943
- Gagliardi, L.,; Roos, B. O., Chem Soc Rev 2007, 36, 893.
- (2007) Chem Soc Rev , vol.36 , pp. 893
- Gagliardi, L.¹ Roos, B.O.²

15
- 1642334796
- Siegbahn, Per. E. M., Faraday Discuss 2003, 124, 289.
- (2003) Faraday Discuss , vol.124 , pp. 289
- Siegbahn, Per.E.M.¹

16
- 77950225543
- Schapiro, I.,; Ryazantsev, M. N.,; Ding, W. J.,; Huntress, M. M.,; Melaccio, F.,; Andruniow, T.,; Olivucci, M., Aust J Chem 2010, 63, 413.
- (2010) Aust J Chem , vol.63 , pp. 413
- Schapiro, I.¹ Ryazantsev, M.N.² Ding, W.J.³ Huntress, M.M.⁴ Melaccio, F.⁵ Andruniow, T.⁶ Olivucci, M.⁷

17
- 84986444438
- Pople, J. A.,; Binkley, J. S.,; Seeger, R., Int J Quantum Chem Symp 1976, 10, 1.
- (1976) Int J Quantum Chem Symp , vol.10 , pp. 1
- Pople, J.A.¹ Binkley, J.S.² Seeger, R.³

18
- 0000076779
- Roos, B. O.,; Linse, P.,; Siegbahn, P. E. M.,; Blomberg, M. R. A., Chem Phys 1982, 66, 197.
- (1982) Chem Phys , vol.66 , pp. 197
- Roos, B.O.¹ Linse, P.² Siegbahn, P.E.M.³ Blomberg, M.R.A.⁴

19
- 0011217942
- Schaefer, H. F. III, Ed.; Plenum Press: New York, p.
- Meyer, W., In Methods of Electronic Structure Theory;, Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 4, p 413.
- (1977) Methods of Electronic Structure Theory , vol.4 , pp. 413
- Meyer, W.¹

20
- 0011742858
- Lawley, K. P. Ed.; Wiley: New York, p.
- Werner, H. J., In Ab Initio Methods in Quantum Chemistry II;, Lawley, K. P., Ed.; Wiley: New York, 1987; p 1.
- (1987) Ab Initio Methods in Quantum Chemistry II , pp. 1
- Werner, H.J.¹

21
- 0001049403
- Wolinski, K.,; Sellers, H. L.,; Pulay, P., Chem Phys Lett 1987, 140, 225.
- (1987) Chem Phys Lett , vol.140 , pp. 225
- Wolinski, K.¹ Sellers, H.L.² Pulay, P.³

22
- 0042625222
- Wolinski, K.,; Pulay, P., J Chem Phys 1989, 90, 3647.
- (1989) J Chem Phys , vol.90 , pp. 3647
- Wolinski, K.¹ Pulay, P.²

23
- 0001131918
- Murphy, R. B.,; Messmer, R. P., Chem Phys Lett 1991, 183, 443.
- (1991) Chem Phys Lett , vol.183 , pp. 443
- Murphy, R.B.¹ Messmer, R.P.²

24
- 36449006453
- Murphy, R. B.,; Messmer, R. P., J Chem Phys 1992, 97, 4170.
- (1992) J Chem Phys , vol.97 , pp. 4170
- Murphy, R.B.¹ Messmer, R.P.²

25
- 6344235244
- Hirao, K., Chem Phys Lett 1992, 190, 374.
- (1992) Chem Phys Lett , vol.190 , pp. 374
- Hirao, K.¹

26
- 43949171651
- Hirao, K., Chem Phys Lett 1993, 201, 59.
- (1993) Chem Phys Lett , vol.201 , pp. 59
- Hirao, K.¹

27
- 36449000049
- Kozlowski, P. M.,; Davidson, E. R., J Chem Phys 1994, 100, 3672.
- (1994) J Chem Phys , vol.100 , pp. 3672
- Kozlowski, P.M.¹ Davidson, E.R.²

28
- 84893169025
- 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., J Comput Chem 1993, 14, 1347.
- (1993) J Comput Chem , vol.14 , pp. 1347
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

29
- 0001177596
- Roos, B. O.,; Taylor, P. R.,; Siegbahn, P. E. M., Chem Phys 1980, 48, 157.
- (1980) Chem Phys , vol.48 , pp. 157
- Roos, B.O.¹ Taylor, P.R.² Siegbahn, P.E.M.³

30
- 0002265510
- Ruedenberg, K.,; Schmidt, M. W.,; Gilbert, M. M.,; Elbert, S. T., Chem Phys 1982, 71, 41.
- (1982) Chem Phys , vol.71 , pp. 41
- Ruedenberg, K.¹ Schmidt, M.W.² Gilbert, M.M.³ Elbert, S.T.⁴

31
- 33751554101
- Malmqvist, P.-Å.,; Rendell, A.,; Roos, B. O., J Phys Chem 1990, 95, 5477.
- (1990) J Phys Chem , vol.95 , pp. 5477
- Malmqvist, P.-Å.¹ Rendell, A.² Roos, B.O.³

32
- 0000394417
- Celani, P.,; Werner, H.-J., J Chem Phys 2000, 112, 5546.
- (2000) J Chem Phys , vol.112 , pp. 5546
- Celani, P.¹ Werner, H.-J.²

33
- 0002904906
- Schaefer, H. F. III, Ed.; Plenum Press: New York, p.
- Bobrowicz, F. W.,; Goddard, W. A., III,. In Methods of Electronic Structure Theory;, Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 4, p 79.
- (1977) Methods of Electronic Structure Theory , vol.4 , pp. 79
- Bobrowicz, F.W.¹ Goddard Iii, W.A.²

34
- 0035868443
- Sejpal, M.,; Messmer, R. P., J Chem Phys 2001, 114, 4796.
- (2001) J Chem Phys , vol.114 , pp. 4796
- Sejpal, M.¹ Messmer, R.P.²

35
- 0032557323
- Finley, J.,; Malmqvist, P.-Å.,; Roos, B. O.,; Serrano-Andres, L., Chem Phys Lett 1998, 288, 299.
- (1998) Chem Phys Lett , vol.288 , pp. 299
- Finley, J.¹ Malmqvist, P.-Å.² Roos, B.O.³ Serrano-Andres, L.⁴

36
- 36549101345
- Bofill, J. M.,; Pulay, P., J Chem Phys 1989, 90, 3637.
- (1989) J Chem Phys , vol.90 , pp. 3637
- Bofill, J.M.¹ Pulay, P.²

37
- 34250126673
- Pulay, P.,; Saebo, S., Theor Chem Acta 1986, 69, 357.
- (1986) Theor Chem Acta , vol.69 , pp. 357
- Pulay, P.¹ Saebo, S.²

38
- 84990661996
- Andersson, K.,; Roos, B. O., Int J Quantum Chem 1993, 45, 591.
- (1993) Int J Quantum Chem , vol.45 , pp. 591
- Andersson, K.¹ Roos, B.O.²

39
- 0001818327
- Andersson, K., Theor Chim Acta 1995, 91, 31.
- (1995) Theor Chim Acta , vol.91 , pp. 31
- Andersson, K.¹

40
- 8344289249
- Ghigo, G.,; Roos, B. O.,; Malmqvist, P.-Å., Chem Phys Lett 2004, 396, 142.
- (2004) Chem Phys Lett , vol.396 , pp. 142
- Ghigo, G.¹ Roos, B.O.² Malmqvist, P.-Å.³

41
- 0000861675
- Dyall, K., J Chem Phys 1995, 102, 4909.
- (1995) J Chem Phys , vol.102 , pp. 4909
- Dyall, K.¹

42
- 0035875479
- Angeli, C.,; Cimiraglia, R.,; Evangelisti, S.,; Leininger, T.,; Malrieu, J.-P., J Chem Phys 2001, 114, 10252.
- (2001) J Chem Phys , vol.114 , pp. 10252
- Angeli, C.¹ Cimiraglia, R.² Evangelisti, S.³ Leininger, T.⁴ Malrieu, J.-P.⁵

43
- 79961004724
- Angeli, C.,; Cimiraglia, R.,; Malrieu, J.-P., J Chem Phys 2002, 117, 297.
- (2002) J Chem Phys , vol.117 , pp. 297
- Angeli, C.¹ Cimiraglia, R.² Malrieu, J.-P.³

44
- 1842560246
- Havenith, R. W. A.,; Taylor, P. R.,; Angeli, C.,; Cimiraglia, R.,; Ruud, K., J Chem Phys 2004, 120, 4619.
- (2004) J Chem Phys , vol.120 , pp. 4619
- Havenith, R.W.A.¹ Taylor, P.R.² Angeli, C.³ Cimiraglia, R.⁴ Ruud, K.⁵

45
- 0000152249
- Roos, B. O.,; Andersson, K., Chem Phys Lett 1995, 245, 215.
- (1995) Chem Phys Lett , vol.245 , pp. 215
- Roos, B.O.¹ Andersson, K.²

46
- 0031206457
- Forsberg, N.,; Malmqvist, P.-Å., Chem Phys Lett 1997, 274, 196.
- (1997) Chem Phys Lett , vol.274 , pp. 196
- Forsberg, N.¹ Malmqvist, P.-Å.²

47
- 0001031742
- Werner, H.-J., Mol Phys 1996, 89, 645.
- (1996) Mol Phys , vol.89 , pp. 645
- Werner, H.-J.¹

48
- 0141428898
- Celani, P.,; Werner, H.-J., J Chem Phys 2003, 119, 5044.
- (2003) J Chem Phys , vol.119 , pp. 5044
- Celani, P.¹ Werner, H.-J.²

49
- 10844261743
- Celani, P.,; Stoll, H.,; Werner, H.-J.,; Knowles, P., J Mol Phys 2004, 102, 2369.
- (2004) J Mol Phys , vol.102 , pp. 2369
- Celani, P.¹ Stoll, H.² Werner, H.-J.³ Knowles, P.⁴

50
- 77958093969
- Shiozaki, T.,; Werner, H.-J., J Chem Phys 2010, 133, 141103.
- (2010) J Chem Phys , vol.133 , pp. 141103
- Shiozaki, T.¹ Werner, H.-J.²

51
- 0042813364
- Gouterman, M., J Mol Spectrosc 1961, 6, 138.
- (1961) J Mol Spectrosc , vol.6 , pp. 138
- Gouterman, M.¹

52
- 36549096996
- Pulay, P.,; Hamilton, T. P., J Chem Phys 1988, 88, 4926.
- (1988) J Chem Phys , vol.88 , pp. 4926
- Pulay, P.¹ Hamilton, T.P.²

53
- 0037305402
- Roos, B. O., Collect Czech Chem Commun 2003, 68, 265.
- (2003) Collect Czech Chem Commun , vol.68 , pp. 265
- Roos, B.O.¹

54
- 77951951960
- Camacho, C.,; Cimiraglia, R.,; Witek, H. A., Phys Chem Chem Phys 2010, 12, 5058.
- (2010) Phys Chem Chem Phys , vol.12 , pp. 5058
- Camacho, C.¹ Cimiraglia, R.² Witek, H.A.³

55
- 84987155557
- Siegbahn, P. E. M., Int J Quantum Chem 1983, 23, 1869.
- (1983) Int J Quantum Chem , vol.23 , pp. 1869
- Siegbahn, P.E.M.¹

56
- 36448999443
- Ruttink, P. J. A.,; van Lenthe, J. H.,; Zwaans, R.,; Groenenboom, C., J Chem Phys 1991, 94, 7212.
- (1991) J Chem Phys , vol.94 , pp. 7212
- Ruttink, P.J.A.¹ Van Lenthe, J.H.² Zwaans, R.³ Groenenboom, C.⁴

57
- 0030125346
- Szalay, P. G.,; Füsti-Molnár, L., J Phys Chem 1996, 100, 6288.
- (1996) J Phys Chem , vol.100 , pp. 6288
- Szalay, P.G.¹ Füsti-Molnár, L.²

58
- 49749125046
- Ben Amor, N.,; Maynau, D.,; Malrieu, J.-P.,; Monari, A., J Chem Phys 2008, 129, 064112.
- (2008) J Chem Phys , vol.129 , pp. 064112
- Ben Amor, N.¹ Maynau, D.² Malrieu, J.-P.³ Monari, A.⁴

59
- 36049054646
- Brandow, B. H., Rev Mod Phys 1967, 39, 771.
- (1967) Rev Mod Phys , vol.39 , pp. 771
- Brandow, B.H.¹

60
- 0010683837
- Brandow, B. H., Adv Quantum Chem 1977, 10, 187.
- (1977) Adv Quantum Chem , vol.10 , pp. 187
- Brandow, B.H.¹

61
- 0242351713
- Kirtman, B., J Chem Phys 1968, 49, 3890.
- (1968) J Chem Phys , vol.49 , pp. 3890
- Kirtman, B.¹

62
- 0242320321
- Certain, P. R.,; Hirschfelder, J. O., J Chem Phys 1970, 52, 5977.
- (1970) J Chem Phys , vol.52 , pp. 5977
- Certain, P.R.¹ Hirschfelder, J.O.²

63
- 33748542385
- Lindgren, I., J Phys B 1974, 7, 2441.
- (1974) J Phys B , vol.7 , pp. 2441
- Lindgren, I.¹

64
- 0001291612
- Klein, D. J., J Chem Phys 1974, 61, 786.
- (1974) J Chem Phys , vol.61 , pp. 786
- Klein, D.J.¹

65
- 36149039492
- Hose, G.,; Kaldor, U., J Phys B 1979, 12, 3827.
- (1979) J Phys B , vol.12 , pp. 3827
- Hose, G.¹ Kaldor, U.²

66
- 36749107415
- Shavitt, I.,; Redmon, T. L., J Chem Phys 1980, 73, 5711.
- (1980) J Chem Phys , vol.73 , pp. 5711
- Shavitt, I.¹ Redmon, T.L.²

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