Efficiency of a controlled use of Davidson's correction for the calculation of excitation energies: Vertical spectrum of trans-butadiene

Molecular Physics

Volumn 100, Issue 6, 2002, Pages 919-926

  Cabrero, Jesús ^a,b   Caballol, Rosa ^b   Malrieu, Jean Paul ^a  

^a European Theoretical Spectroscopy Facility   (France)

^b UNIVERSITAT ROVIRA I VIRGILI   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON DENSITY MEASUREMENT; ELECTRON ENERGY LEVELS; ELECTRONS; ERROR DETECTION; ITERATIVE METHODS; SPECTRUM ANALYSIS;

MOLECULAR ORBITALS; VERTICAL SPECTRUM;

BUTADIENE;

EID: 2442537383     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970110105433     Document Type: Article

References (90)

1. Goldstone, J., 1957, Proc. R. Soc. Lond. A, 239, 267.
2. Møller, C., and Plesset, M.S., 1934, Phys. Rev., 46, 618.
3. Coester, F., and Kümmel, H., 1960, Nucl. Phys., 17, 497; Cizek, J., and Paldus, J., 1971, Intl J. Quantum Chem., 5, 359; Bartlett, R.J., 1989, J. phys. Chem., 53, 1697.
4. Coester, F., and Kümmel, H., 1960, Nucl. Phys., 17, 497; Cizek, J., and Paldus, J., 1971, Intl J. Quantum Chem., 5, 359; Bartlett, R.J., 1989, J. phys. Chem., 53, 1697.
5. Coester, F., and Kümmel, H., 1960, Nucl. Phys., 17, 497; Cizek, J., and Paldus, J., 1971, Intl J. Quantum Chem., 5, 359; Bartlett, R.J., 1989, J. phys. Chem., 53, 1697.
6. Heully, J.L., and Malrieu, J.P., 1992, Chem. Phys. Lett., 199, 545; Daudey, J.P., Heully, J.L., and Malrieu, J.P., 1993, J. chem. Phys., 99, 1240.
7. Heully, J.L., and Malrieu, J.P., 1992, Chem. Phys. Lett., 199, 545; Daudey, J.P., Heully, J.L., and Malrieu, J.P., 1993, J. chem. Phys., 99, 1240.
8. Kelly, H.P., and Sessler, M.A., 1963, Phys. Rev., 132, 2091; Meyer, W., 1971, Intl J. Quantum Chem., 5, 341; Meyer, W., 1974, Theoret. Chim. Acta, 35, 277.
9. Kelly, H.P., and Sessler, M.A., 1963, Phys. Rev., 132, 2091; Meyer, W., 1971, Intl J. Quantum Chem., 5, 341; Meyer, W., 1974, Theoret. Chim. Acta, 35, 277.
10. Kelly, H.P., and Sessler, M.A., 1963, Phys. Rev., 132, 2091; Meyer, W., 1971, Intl J. Quantum Chem., 5, 341; Meyer, W., 1974, Theoret. Chim. Acta, 35, 277.
11. Langhofe, S.R., and Davidson, E.R., 1974, Intl J. Quantum Chem., 8, 61.
12. Alrichs, R., Scharf, P., and Ehrhardt, C., 1985, J. chem. Phys., 82, 890.
13. Brandow, B.H., 1967, Rev. mod. Phys., 39, 771.
14. Malrieu, J.P., Heully, J.L., and Zaitsevskii, A., 1995, Theoret. Chim. Acta, 90, 167; Heully, J.P., Malrieu, J.P., and Zaitsevskii, A., 1996, J. chem. Phys., 105, 6885.
15. Malrieu, J.P., Heully, J.L., and Zaitsevskii, A., 1995, Theoret. Chim. Acta, 90, 167; Heully, J.P., Malrieu, J.P., and Zaitsevskii, A., 1996, J. chem. Phys., 105, 6885.
16. Anderson, K., Malmqvist, P.A., Roos, B.O., Sadlej, A.J., and Wolinski, K.J., 1990, Chem. Phys., 94, 5483; Anderson, K., Malmqvist, P.A., and ROOS, B.O., 1992, J. chem. Phys., 96, 1218.
17. Anderson, K., Malmqvist, P.A., Roos, B.O., Sadlej, A.J., and Wolinski, K.J., 1990, Chem. Phys., 94, 5483; Anderson, K., Malmqvist, P.A., and Roos, B.O., 1992, J. chem. Phys., 96, 1218.
18. Zaitsevskii, A., and Malrieu, J.P., 1995, Chem. Phys. Lett., 233, 597; 1996, Chem. Phys. Lett., 250, 366.
19. Zaitsevskii, A., and Malrieu, J.P., 1995, Chem. Phys. Lett., 233, 597; 1996, Chem. Phys. Lett., 250, 366.
20. Dyall, K.G. 1995, J. chem. Phys., 102, 4909.
21. Angeli, C., Cimiraglia, R., Evangelisti, S., Leininger, T., and Malrieu, J.P., 2001, J. chem. Phys., 114, 10252.
22. Mahapatra, U.S., Datta, B., and Mukherjee, D., 1999, Chem. Phys. Lett., 299, 42.
23. Mukherjee, D., Matra, R.K., and Mukhopadhyay, A., 1975, Molec. Phys., 30, 1561; 1977, Molec. Phys., 33, 955; Lindgren, I., 1978, Intl J. Quantum. Chem. Symp., 12, 33; Offerman, R., EY, W., and Kümmel, H., 1976, Nucl. Phys. A, 273, 349; Jeziorski, B., and Monkhorst, H.J., 1981, Phys. Rev. A, 24, 1668.
24. Mukherjee, D., Matra, R.K., and Mukhopadhyay, A., 1975, Molec. Phys., 30, 1561; 1977, Molec. Phys., 33, 955; Lindgren, I., 1978, Intl J. Quantum. Chem. Symp., 12, 33; Offerman, R., EY, W., and Kümmel, H., 1976, Nucl. Phys. A, 273, 349; Jeziorski, B., and Monkhorst, H.J., 1981, Phys. Rev. A, 24, 1668.
25. Mukherjee, D., Matra, R.K., and Mukhopadhyay, A., 1975, Molec. Phys., 30, 1561; 1977, Molec. Phys., 33, 955; Lindgren, I., 1978, Intl J. Quantum. Chem. Symp., 12, 33; Offerman, R., EY, W., and Kümmel, H., 1976, Nucl. Phys. A, 273, 349; Jeziorski, B., and Monkhorst, H.J., 1981, Phys. Rev. A, 24, 1668.
26. Mukherjee, D., Matra, R.K., and Mukhopadhyay, A., 1975, Molec. Phys., 30, 1561; 1977, Molec. Phys., 33, 955; Lindgren, I., 1978, Intl J. Quantum. Chem. Symp., 12, 33; Offerman, R., Ey, W., and Kümmel, H., 1976, Nucl. Phys. A, 273, 349; Jeziorski, B., and Monkhorst, H.J., 1981, Phys. Rev. A, 24, 1668.
27. Mukherjee, D., Matra, R.K., and Mukhopadhyay, A., 1975, Molec. Phys., 30, 1561; 1977, Molec. Phys., 33, 955; Lindgren, I., 1978, Intl J. Quantum. Chem. Symp., 12, 33; Offerman, R., Ey, W., and Kümmel, H., 1976, Nucl. Phys. A, 273, 349; Jeziorski, B., and Monkhorst, H.J., 1981, Phys. Rev. A, 24, 1668.
28. Meller, J., Malrieu, J.P., and Caballol, R., 1996, J. chem. Phys., 104, 4068; Mahapatra, U.S., Datta, B., and Mukherjee, D., 1998, Molec. Phys., 94, 157.
29. Meller, J., Malrieu, J.P., and Caballol, R., 1996, J. chem. Phys., 104, 4068; Mahapatra, U.S., Datta, B., and Mukherjee, D., 1998, Molec. Phys., 94, 157.
30. Emrich, K., 1981, Nucl. Phys. A, 351, 392; Sekino, H., and Bartlett, R.J., 1984, Intl J. Quantum Chem. Symp., 18, 255.
31. Emrich, K., 1981, Nucl. Phys. A, 351, 392; Sekino, H., and Bartlett, R.J., 1984, Intl J. Quantum Chem. Symp., 18, 255.
32. Buenker, R.J., Shih, S., and Peyerimhoff, S.D., 1979, Chem. Phys., 36, 97.
33. Gdanitz, R., and Alrichs, R., 1988, Chem. Phys. Lett., 143, 413.
34. Szalay, P.G., and Bartlett, R.J., 1993, Chem. Phys. Lett., 214, 481.
35. Miralles, J., Castell, O., Caballol, R., and Malrieu, J.P., 1993, Chem. Phys., 172, 33.
36. García, V.M., Castell, O., Caballol, R., and Malrieu, J.P., 1995, Chem. Phys. Lett., 238, 222.
37. García, V.M., Caballol, R., and Malrieu, J.P., 1996, Chem. Phys. Lett., 261, 98.
38. García, V.M., Caballol, R., and Malrieu, J.P., 1998, J. chem. Phys., 109, 504.
39. Castell, O., Caballol, R., Subra, R., and Grand, A., 1995, J. phys. Chem., 99, 154.
40. Rodríguez, E., Reguero, M., and Caballol, R., 2000, J. phys. Chem. A, 104, 6253.
41. Cabrero, J., Ben Amor, N., and Caballol, R., 1999, J. phys. Chem. A, 103, 6220.
42. Miralles, J., Daudey, J.P., and Caballol, R., 1992, Chem. Phys. Lett., 198, 555.
43. Castell, O., Caballol, R., García, V.M., and Handrick, K., 1996, Inorg. Chem., 35, 1609.
44. Castell, O., and Caballol, R., 1999, Inorg. Chem., 38, 668.
45. Cabrero, J., Ben Amor, N., de Graaf, C., Illas, F., and Caballol, R., 2000, J. phys. Chem. A, 104, 9983.
46. Mosher, O.A., Flicker, W.M., and Kuppermann, A., 1973, Chem. Phys. Lett., 19, 332; J. chem. Phys., 59, 6502.
47. Mosher, O.A., Flicker, W.M., and Kuppermann, A., 1973, Chem. Phys. Lett., 19, 332; J. chem. Phys., 59, 6502.
48. Flicker, W., Mosher, O.A., and Kuppermann, A., 1978, Chem. Phys., 30, 307.
49. McDiarmid, R., 1975, Chem. Phys. Lett., 34, 130; 1976, J. chem. Phys., 64, 514.
50. McDiarmid, R., 1975, Chem. Phys. Lett., 34, 130; 1976, J. chem. Phys., 64, 514.
51. nnes, K.K., and McDiarmid, R., 1978, J. chem. Phys., 68, 2007.
52. Chadwick, R.R., Zgierski, M.Z., and Hudson, B.S., 1985, Chem. Phys. Lett., 115, 24; 1991, J. chem. Phys., 95, 7204.
53. Chadwick, R.R., Zgierski, M.Z., and Hudson, B.S., 1985, Chem. Phys. Lett., 115, 24; 1991, J. chem. Phys., 95, 7204.
54. Doering, J.P., and McDiarmid, R., 1980, J. chem. Phys., 73, 3617; 1981, J. chem. Phys., 75, 2477.
55. Doering, J.P., and McDiarmid, R., 1980, J. chem. Phys., 73, 3617; 1981, J. chem. Phys., 75, 2477.
56. Doering, J.P., 1979, J. chem. Phys., 70, 3902.
57. Chadwick, R.R., Gerrity, D., and Vaida, V., 1980, J. chem. Phys., 73, 5508.
58. Evans, D.F., 1960, J. chem. Soc., 1735.
59. Parker, D.H., Berg, J.O., and El-Sayed, M.A., 1978, Chem. Phys. Lett., 56, 197.
60. Swiderek, P., Michaud, M., and Sanche, L.J., 1993, Chem. Phys., 98, 8397.
61. Taylor, P.H., Mallard, W.G., and Smyth, K.C., 1986, J. chem. Phys., 84, 1053.
62. Shih, S., Buenker, R.J., and Peyerimhoff, S.D., 1972, Chem. Phys. Lett., 16, 244.
63. Buenker, R.J., and Whitten, J.L., 1968, J. chem. Phys., 49, 5381.
64. Graham, R.L., and Freed, K.F., 1992, J. chem. Phys., 96, 1304.
65. Hincliffe, A., 1971, J. molec. Struct., 10, 379.
66. Clark, P.A., and Csizmadia, I.G., 1972, J. chem. Phys., 56, 2755.
67. Dumbacher, D., 1972, Theoret. Chim. Acta, 23, 346.
68. Buenker, R.J., Shih, S., and Peyerimhoff, S.D., 1976, Chem. Phys. Lett., 44, 385.
69. Hosteny, R.P., Dunning, T.H., Gilman, R.R., Pipano, A., and Shavitt, I., 1975, J. chem. Phys., 62, 4764.
70. Nascimento, M.A., and Goddard III, W.A., 1979, Chem. Phys., 36, 147; 1980, Chem. Phys., 53, 251.
71. Nascimento, M.A., and Goddard III, W.A., 1979, Chem. Phys., 36, 147; 1980, Chem. Phys., 53, 251.
72. Bonacic, V., Persico, M., Doehnat, D., and Sevin, A., 1982, J. Amer. chem. Soc., 104, 6900.
73. Malrieu, J.P., Nebot-Gil, I., and Sanchez-Marin, J., 1984, Pure appl. Chem., 56, 1241.
74. Kitao, O., and Nakatsuji, H., 1988, Chem. Phys. Lett., 143, 528.
75. Cave, R.J., and Davidson, E.R., 1987, J. phys. Chem., 91, 4481.
76. Cave, R.J., 1990, J. phys. Chem., 92, 2450.
77. Szalay, P.G., Karplen, A., and Lischka, H., 1989, Chem. Phys., 130, 219.
78. Cave, R.J., and Davidson, E.R. 1988, Chem. Phys. Lett., 148, 190.
79. Serrano-Andrés, L., Merchán, M., Nebot-Gil, I., Lindh, R., and Roos, B.O., 1993, J. chem. Phys., 98, 3151.
80. Watts, J.D., Gwaltney, S.R., and Bartlett, R.J., 1996, J. chem. Phys., 105, 6979.
81. Pitarch, J.V., 2001, Ph.D. thesis, University of Valencia.
82. Pierloot, K., Dumez, B., Widmark, P.-O., and Roos, B.O., 1995, Theoret. Chim. Acta, 90, 87.
83. Andersson, K., Blomberg, M.R.A., Fülscher, M.P., Karlström, G., Lindh, R., Malmqvist, P.A., Neogrády, P., Olsen, J., Roos, B.O., Sadlej, A.J., Schütz, M., Seijo, L., Serrano-Andrés, L., Siegbahn, P.E.M., and Widmark, P.O., 1997, Molcas, version 4 (Lund University, Sweden).
84. Ben Amor, N., and Maynau, D., 1998, Casdi program; Chem. Phys. Lett., 286, 211.
85. Castell, O., García, V.M., and Caballol, R., 1995, Natural program.
86. Van Veen, E.H., 1976, Chem. Phys. Lett., 41, 540.
87. Flicker, W., Mosher, O.A., and Kuppermann, A., 1975, Chem. Phys. Lett., 36, 56.
88. Heully, J.L., Malrieu, J.P., Nebot-Gil, I., and Sanchez-Marin, J., 1996, Chem. Phys. Lett., 256, 589.
89. Malrieu, J.P., Daudey, J.P., and Caballol, R., 1994, J. chem. Phys., 101, 8908.
90. Guihéry, N., Malrieu, J.P., Maynau, D., and Wind, P., 1998, Molec. Phys., 94, 209.