SAC-CI method applied to molecular spectroscopy

Theory and Applications of Computational Chemistry

Volumn , Issue , 2005, Pages 1099-1141

  Ehara, M ^a   Hasegawa, J ^a   Nakatsuji, H ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84885169625     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-044451719-7/50082-2     Document Type: Chapter

References (150)

1. Buenker R.J., Peyerimhoff S.D. Theor. Chem. Acc. 1968, 12:183.
2. Buenker R.J., Peyerimhoff S.D. J. Chem. Phys. 1970, 53:1368.
3. Nakatsuji H. Chem. Phys. Lett. 1978, 59:362.
4. Nakatsuji H. Chem. Phys. Lett. 1979, 67:329.
5. Nakatsuji H. Chem. Phys. Lett. 1979, 67:334.
6. Nakatsuji H., Hirao K. Chem. Phys. Lett. 1977, 47:569.
7. Nakatsuji H., Hirao K. J. Chem. Phys. 1978, 68:2053.
8. Nakatsuji H. Acta Chim. Hung., Models Chem. 1992, 129:719.
9. Nakatsuji H. Computational chemistry-reviews of current trends 1997, World Scientific, Singapore. J. Leszczynski (Ed.).
10. Monkhorst H. Int. J. Quantum Chem. Symp. 1977, 11:421.
11. Mukherjee D., Mukherjee P.K. Chem. Phys. 1979, 39:325.
12. Hirao K. J. Chem. Phys. 1983, 79:5000.
13. Koch H., Jørgensen P. J. Chem. Phys. 1990, 93:3333.
14. Koch H., Jensen H.J.A., Helgaker T., Jørgensen P. J. Chem. Phys. 1990, 93:3345.
15. Geertsen J., Rittby M., Bartlett R.J. Chem. Phys. Lett. 1989, 164:57.
16. Stanton J.F., Bartlett R.J. J. Chem. Phys. 1993, 98:7029.
17. Ehara M., Ishida M., Toyota K., Nakatsuji H. Reviews in modern quantum chemistry 2002, 293-319. World Scientific, Singapore. K.D. Sen (Ed.).
18. Casida M.E. Recent advances in density functional methods: Part I 1995, World Scientific, Singapore. D.P. Chong (Ed.).
19. Bauernschmitt R., Ahlrichs R. Chem. Phys. Lett. 1996, 256:454.
20. Hohenberg P., Kohn W. Phys. Rev. 1964, 136:B864.
21. Kohn W., Sham L.J. Phys. Rev. 1965, A1133.
22. Parr R.G., Yang W. Density-functional theory of atoms and molecules 1989, Oxford University Press, Singapore.
23. Kohn W., Becke A.D., Parr R.G. J. Phys. Chem. 1996, 100:12974.
24. Zhang Y., Pan W., Yang W. J. Chem. Phys. 1997, 107:7921.
25. Casida M.E., Jamorski C., Casida K.C., Salahub D.R. J. Chem. Phys. 1998, 108:4439.
26. Casida M.E., Salahub D.R. J. Chem. Phys. 2000, 113:8918.
27. Dreuw A., Weisman J.L., Head-Gordon M. J. Chem. Phys. 2003, 119:2943.
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98 (Revision A.11.3), Gaussian, Inc., Pittsburgh, PA 2002.
29. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, R. Cammi, C. Pomelli, J. Ochterski, P.Y. Ayala, K. Morokuma, W.L. Hase, G. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian development version (Revision A.03), Gaussian, Inc., Pittsburgh, PA, 2003.
30. Cizek J. J. Chem. Phys. 1966, 45:4256.
31. Cizek J. Adv. Chem. Phys. 1969, 14:35.
32. Nakatsuji H., Hirao K., Mizukami Y. Chem. Phys. Lett. 1991, 179:555.
33. Nakatsuji H. Chem. Phys. Lett. 1991, 177:331.
34. Nakatsuji H. J. Chem. Phys. 1985, 83:713.
35. Nakatsuji H. J. Chem. Phys. 1985, 83:5743.
36. Nakatsuji H. J. Chem. Phys. 1991, 94:6716.
37. Nakatsuji H., Ehara M. J. Chem. Phys. 1993, 98:7179.
38. Nakajima T., Nakatsuji H. Chem. Phys. Lett. 1997, 280:79.
39. Nakajima T., Nakatsuji H. Chem. Phys. 1999, 242:177.
40. Ishida M., Toyoda K., Ehara M., Nakatsuji H. Chem. Phys. Lett. 2001, 347:493.
41. Ishida M., Toyoda K., Ehara M., Frisch M.J., Nakatsuji H. J. Chem. Phys. 2004, 120:2593.
42. Ishida M., Toyoda K., Ehara M., Nakatsuji H. Chem. Phys. Lett. 2001, 350:351.
43. Nakatsuji H. Program Library SAC85 (No. 1396) 1986, Computer center of the institute for molecular science, Oxford, UK.
44. Nakatsuji H. Chem. Phys. 1983, 75:425.
45. Nakatsuji H., Ushio J., Yonezawa T. Can. J. Chem. 1985, 63:1857.
46. Toyota K., Ehara M., Nakatsuji H. Chem. Phys. Lett. 2002, 356:1.
47. Toyota K., Ishida M., Ehara M., Frisch M.J., Nakatsuji H. Chem. Phys. Lett. 2003, 367:730.
48. http://www.sbchem.kyoto-u.ac.jp/nakatsuji.
49. Nakatsuji H., Ehara M. J. Chem. Phys. 1993, 99:1952.
50. Nakatsuji H. J. Chem. Phys. 1991, 95:4296.
51. Nakatsuji H., Kitao O., Yonezawa T. J. Chem. Phys. 1985, 83:723.
52. Wan J., Meller J., Hada M., Ehara M., Nakatsuji H. J. Chem. Phys. 2000, 113:7853.
53. Wan J., Hada M., Ehara M., Nakatsuji H. J. Chem. Phys. 2001, 114:842.
54. M. Ehara, Y. Ohtsuka, H. Nakatsuji, M. Takahashi, Y. Udagawa, (submitted for publication).
55. Serrano-Andres L., Merchan M., Nebot-Gil I., Roos B.O., Fülscher M. J. Am. Chem. Soc. 1993, 115:6184.
56. Nakano H., Tsuneda T., Hashimoto T., Hirao K. J. Chem. Phys. 1996, 104:2312.
57. Trofimov A.B., Schirmer J. Chem. Phys. 1997, 214:153.
58. Christiansen O., Gauss J., Stanton J., Jørgensen P. J. Chem. Phys. 1999, 111:525.
59. Honda Y., Hada M., Ehara M., Nakatsuji H. J. Phys. Chem. A 2002, 106:3838.
60. Honda Y., Hada M., Ehara M., Nakatsuji H. J. Chem. Phys. 2002, 117:2045.
61. Palmer M.H., Walker I.C., Ballard C.C., Guest M.F. Chem. Phys. 1995, 192:111.
62. Palmer M.H., Walker I.C., Guest M.F. Chem. Phys. 1999, 241:275.
63. Bawagan A.D.O., Olsson B.J., Tan K.H., Chen J.M., Yang B.X. Chem. Phys. 1992, 164:283.
64. Holland D.M.P., Karlsson L., Niessen W.v. J. Electron Spectrosc. Relat. Phenom. 2001, 113:221.
65. Takahashi M., Otsuka K., Udagawa Y. Chem. Phys. 1995, 227:375.
66. Kishimoto N., Yamakado H., Ohno K. J. Phys. Chem. 1996, 100:8204.
67. Voet D., Voet J. Biochemistry 1995, Wiley, Okazaki, Japan. 2nd edn.
68. sbrink L., Bieri G., Fridh C., Lindholm E., Chong D.P. Chem. Phys. 1979, 43:189.
69. Ha T.-K. Mol. Phys. 1983, 49:1471.
70. Stevenson P.E. J. Phys. Chem. 1976, 64:3791.
71. Schiedt J., Weinkauf R. J. Chem. Phys. 1999, 110:304.
72. Stanton J.F., Gauss J. J. Chem. Phys. 1994, 101:8938.
73. Cooper C.D., Naff W.T., Compton R.N. J. Chem. Phys. 1975, 63:2752.
74. Comita P.B., Brauman J.I. J. Am. Chem. Soc. 1987, 109:7591.
75. Tripathi G.N.R., Sun Q., Schuler R.H. Chem. Phys. Lett. 1989, 156:51.
76. Kimura K., Nagakura S. Mol. Phys. 1965, 9:117.
77. Murrell J.N. Proc. Phys. Soc., London, Sect. A 1955, 68:969.
78. Baba H. Bull. Chem. Soc. Jpn 1961, 34:76.
79. Fisher-Hjalmars I. Ark. Fys. 1962, 21:123.
80. Suzuki S., Fujii T. Bull. Chem. Soc. Jpn 1975, 48:835.
81. Kishimoto N., Furuhashi M., Ohno K. J. Electron Spectrosc. Relat. Phenom. 2000, 113:35.
82. Moe G., Tam A.C., Happer W. Phys. Rev. A 1976, 14:349.
83. Nakatsuji H., Ehara M. Chem. Phys. Lett. 1990, 172:261.
84. Ehara M., Nakatsuji H. J. Chem. Phys. 1995, 102:6822.
85. Chen S.Y., Takeo M. Rev. Mod. Phys. 1957, 29:20.
86. Rappe A.K., Goddard W.A. J. Am. Chem. Soc. 1980, 102:5114.
87. Jasinski P., Holt S.L., Wood J.H., Asprey L.B. J. Chem. Phys. 1975, 63:757.
88. Yasuda K., Nakatsuji H. J. Chem. Phys. 1993, 99:1945.
89. Miller R.M., Tinti D.S., Case D.A. Inorg. Chem. 1989, 28:2738.
90. Carrington A., Symmons M.C. Chem. Rev. 1963, 63:443.
91. Lee D.G., Moylan C.R., Hayashi T., Brauman J.I. J. Am. Chem. Soc. 1987, 109:3003.
92. Jitsuhiro S., Nakai H., Hada M., Nakatsuji H. J. Chem. Phys. 1994, 101:1029.
93. Nakatsuji H., Saito S. J. Chem. Phys. 1990, 93:1865.
94. Nakai H., Ohmori Y., Nakatsuji H. J. Chem. Phys. 1991, 95:8287.
95. Hasegawa J., Toyota K., Hada M., Nakai H., Nakatsuji H. Theoret. Chim. Acta 1995, 92:351.
96. Nakatsuji H., Saito S. Int. J. Quantum Chem. 1991, 39:93.
97. Hillier I.H., Saunders V.R. Chem. Phys. Lett. 1971, 9:219.
98. Gubanov V.A., Weber J., Connoly J.W.D. J. Chem. Phys. 1975, 63:1455.
99. A. Müller, E. Diemann, A.C. Ranade, P.J. Aymonino and Z. Naturforsch, 24b, (1969) 1247.
100. Nakatsuji H., Sugimoto M., Saito S. Inorg. Chem. 1990, 29:3095.
101. Nakatsuji H., Sugimoto M. Inorg. Chem. 1990, 29:1221.
102. Gheller S.F., Hambley T.W., Rodgers J.R., Brownlee R.T.C., O'Connor M.J., Snow M.R., Wedd A.G. Inorg. Chem. 1984, 23:2519.
103. Kidd R.G., Goodfellow R.J. NMR and the Periodic Table 1978, Academic, New York. R.K. Harris, B.E. Mann (Eds.).
104. Boughaba S., Auvert G. Appl. Surf. Sci. 1993, 69:79.
105. Hada M., Imai Y., Hidaka M., Nakatsuji H. J. Chem. Phys. 1995, 103:6993.
106. Toyota K., Hasegawa J., Nakatsuji H. J. Phys. Chem. A 1997, 101:446.
107. Hasegawa J., Ohkawa K., Nakatsuji H. J. Phys. Chem. B 1998, 102:10410.
108. Hasegawa J., Nakatsuji H. J. Phys. Chem. B 1998, 102:10420.
109. Ohkawa K., Hada M., Nakatsuji H. J. Porphyrins Phthalocyanines 2001, 5:256.
110. Nguyen K.A., Day P.N., Pachter R. J. Phys. Chem. A 2000, 104:4748.
111. Breton J. Biochim. Biophys. Acta 1985, 810:235.
112. Siegbahn K., Nordling C., Johansson G., Hedman J., Heden P.F., Hamrin K., Gelius U., Bergmark T., Werme L.O., Manne R., Baer Y. ESCA applied to free molecules 1969, North-Holland, London.
113. Bakke A.A., Chen A.W., Jolly W.L. J. Electron Spectrosc. Relat. Phenom. 1980, 20:333.
114. Kuramoto K., Ehara M., Nakatsuji H. J. Chem. Phys., J. Chem. Phys. 2005, 122:014304.
115. Kuramoto K., Ehara M., Nakatsuji H., Kitajima M., Tanaka H., Fanis A.D., Tanemori Y., Ueda K. J. Electron Spectrosc. Relat. Phenom. 2005, 142:253.
116. Sankari R., Ehara M., Nakatsuji H., Senba Y., Hosokawa K., Yoshida H., Fanis A.D., Tamenori Y., Aksela S., Ueda K. Chem. Phys. Lett. 2003, 380:647.
117. Pipek J., Mezey P.G. J. Chem. Phys. 1989, 90:4916.
118. Baughcum S.L., Duerst R.W., Rowe W.F., Smith Z., Wilson E.B. J. Am. Chem. Soc. 1981, 103:6296.
119. Seliskar C.J., Hoffmann R.E. J. Mol. Spectrosc. 1981, 88:30.
120. Huber K.P., Herzberg G. Molecular spectra and molecular structure, IV, Constants of diatomic molecules 1979, Van Nostrand, Amsterdam.
121. Baushlicher J.C.W., Langhoff S.R. J. Chem. Phys. 1987, 87:2919.
122. Watts J.D., Bartlett R.J. J. Chem. Phys. 1992, 96:6073.
123. Shiell R.C., Evabs M., Stimson S., Hsu C.-W., Ng C.Y., Hepburn J.W. Chem. Phys. Lett. 1999, 315:390.
124. Lundberg J.-K., Chen Y., Pique J.-P., Field R.W. J. Mol. Spectrosc. 1992, 156:104.
125. Berry R.J., Harmony M.D. Struct. Chem. 1990, 1:49.
126. Huet T.R., Godefroid M., Herman M. J. Mol. Spectrosc. 1990, 144:32.
127. Herzberg G. Electronic spectra and electronic structure of polyatomic molecules 1966, Van Nostrand, New York.
128. Pd R., Chandra P. J. Chem. Phys. 2001, 114:1589.
129. Nakatsuji H., Kato H., Yonezawa T. J. Chem. Phys. 1969, 51:3175.
130. Meyer W. J. Chem. Phys. 1969, 51:5149.
131. Nakatsuji H. J. Chem. Phys. 1973, 59:2586.
132. Nakatsuji H., Hirao K. Chem. Phys. Lett. 1977, 47:569.
133. Chang S.Y., Davidson E.R., Vincow G. J. Chem. Phys. 1970, 52:1740.
134. Chang S.Y., Davidson E.R., Vincow G. J. Chem. Phys. 1970, 52:5596.
135. Ishida K., Nakatsuji H. Chem. Phys. Lett. 1973, 19:268.
136. Nakatsuji H., Ohta K., Yonezawa T. J. Phys. Chem. 1983, 87:3068.
137. Feller D., Davidson E.R. J. Chem. Phys. 1984, 80:1006.
138. Feller D., Davidson E.R. Theor. Chim. Acta 1985, 68:57.
139. Sekino H., Bartlett R.J. J. Chem. Phys. 1985, 82:4225.
140. Momose T., Nakatsuji H., Shida T. J. Chem. Phys. 1988, 89:4185.
141. Nakatsuji H., Izawa M. J. Chem. Phys. 1989, 91:6205.
142. Nakatsuji H., Ehara M., Momose T. J. Chem. Phys. 1994, 100:5821.
143. O-ohata K., Taketa H., Huzinaga S. J. Phys. Soc. Jpn 1966, 21:2306.
144. Taketa H., Huzinaga S., O-ohata K. J. Phys. Soc. Jpn 1966, 21:3313.
145. Kato T. Commun. Pure Appl. Math. 1957, 10:151.
146. Edwards L., Gouterman M. J. Mol. Spectrosc. 1970, 33:292.
147. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98 (Revision A.11.3), Gaussian, Inc., Pittsburgh, PA 2002.
148. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, R. Cammi, C. Pomelli, J. Ochterski, P.Y. Ayala, K. Morokuma, W.L. Hase, G. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian development version (Revision A.03), Gaussian, Inc., Pittsburgh, PA, 2003.
149. M. Ehara, Y. Ohtsuka, H. Nakatsuji, M. Takahashi, Y. Udagawa, (submitted for publication).
150. A. Müller, E. Diemann, A.C. Ranade, P.J. Aymonino and Z. Naturforsch, 24b, (1969) 1247.