Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces

Theory and Applications of Computational Chemistry: The First Forty Years

Volumn , Issue , 2005, Pages 195-249

  Hratchian, Hrant P ^a   Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85134281551     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-044451719-7/50053-6     Document Type: Chapter

References (252)

1. Steinfeld J.I., Francisco J.S., Hase W.L. Chemical kinetics and dynamics 1999, Prentice-Hall, Upper Saddle River, Richland, WA 99352-0999, USA.
2. Glasstone S., Laidler K.J., Eyring H. The theory of rate processes; the kinetics of chemical reactions, viscosity, diffusion and electrochemical phenomena 1941, McGraw-Hill, NJ.
3. Truhlar D.G., Garrett B.C. Annu. Rev. Phys. Chem. 1984, 35:159-189.
4. Truhlar D.G., Garrett B.C., Klippenstein S.J. J. Phys. Chem. 1996, 100:12771-12800.
5. Garrett B.C., Truhlar D.G. Encyclopedia of computational chemistry 1998, 3094-3104. Wiley, New York. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
6. Miller W.H., Handy N.C., Adams J.E. J. Chem. Phys. 1980, 72:99-112.
7. Kraka E. Encyclopedia of computational chemistry 1998, 2437-2463. Wiley, Chichester. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
8. Pulay P. Modern electronic structure theory 1995, 1191. World Scientific, Chichester. D.R. Yarkony (Ed.).
9. Schlegel H.B. Encyclopedia of computational chemistry 1998, 1136-1142. Wiley, Singapore. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
10. Schlegel H.B. Encyclopedia of computational chemistry 1998, 2432-2437. Wiley, Chichester. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
11. Henkelman G., Jóhannesson G., Jónsson H. Progress on theoretical chemistry and physics 2000, Kluwer, Chichester. S.D. Schwartz (Ed.).
12. Jensen F. Encyclopedia of computational chemistry 1998, 3114-3123. Wiley, Dordrecht. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
13. Floudas C.A., Pardalos P.M. State of the art in global optimization: Computational methods and applications 1996, Kluwer, Chichester.
14. Floudas C.A., Pardalos P.M. Optimization in computational chemistry and molecular biology: Local and global approaches 2000, Kluwer, Dordrecht.
15. Horst R., Pardalos P.M. Handbook of global optimization 1995, Kluwer, Dordrecht.
16. Horst R., Pardalos P.M., Thoai N.V. Introduction to global optimization 2000, Kluwer, Dordrecht.
17. Törn A., Zhilinskas A. Global optimization 1989, Springer, Dordrecht.
18. Ben-Nun M., Martinez T.J. Adv. Chem. Phys. 2002, 121:439-512.
19. Voth G.A. J. Phys. Chem. A 1999, 103:9383.
20. Kosloff R. Annu. Rev. Phys. Chem. 1994, 45:145-178.
21. Heidrich D. The reaction path in chemistry: Current approaches and perspectives 1995, Kluwer, Berlin.
22. Heidrich D., Kliesch W., Quapp W. Properties of chemically interesting potential energy surfaces 1991, Springer, Dordrecht.
23. Collins M.A. Adv. Chem. Phys. 1996, 93:389-453.
24. McKee M.L., Page M. Reviews in computational chemistry 1993, 35-65. VCH, Berlin. K.B. Lipkowitz, D.B. Boyd (Eds.).
25. Wales D.J. Energy landscapes 2003, Cambridge University Press, New York, NY.
26. Simons J., Nichols J. Int. J. Quantum Chem. 1990, (Suppl. 24):263-276.
27. Dykstra C.E. Ab initio calculation of the structures and properties of molecules 1988, Elsevier, Cambridge.
28. Jørgensen P., Simons J., North Atlantic Treaty Organization Scientific Affairs Division, Geometrical derivatives of energy surfaces and molecular properties 1986, Reidel, Amsterdam.
29. Jensen F. Introduction to computational chemistry 1999, Wiley, Dordrecht.
30. Li X.S., Millam J.M., Scuseria G.E., Frisch M.J. Schlegel H.B. J. Chem. Phys. 2003, 119:7651-7658.
31. Kudin K.N., Scuseria G.E., Cances E.J. Chem. Phys. 2002, 116:8255-8261.
32. Goedecker S. Rev. Mod. Phys. 1999, 71:1085-1123.
33. Scuseria G.E. J. Phys. Chem. A 1999, 103:4782-4790.
34. Millam J.M., Scuseria G.E. J. Chem. Phys. 1997, 106:5569-5577.
35. Liang W.Z., Head-Gordon M.J. Chem. Phys. 2004, 120:10379-10384.
36. Shao Y., Saravanan C., Head-Gordon M., White C.A. J. Chem. Phys. 2003, 118:6144-6151.
37. Bowler D.R., Miyazaki T., Gillan M.J. J. Phys.-Condens. Matter 2002, 14:2781-2798.
38. Strain M.C., Scuseria G.E., Frisch M.J. Science 1996, 271:51-53.
39. Pulay P. Mol. Phys. 1969, 17:197-204.
40. Thompsen K., Swanstron P. Mol. Phys. 1973, 26:735.
41. Pople J.A., Krishnan R., Schlegel H.B., Binkley J.S. Int. J. Quantum Chem. Quantum Chem. Symp. 1979, 13:225-241.
42. Augspurger J.D., Dykstra C.E. J. Phys. Chem. 1991, 95:9230-9238.
43. Maslen P.E., Jayatilaka D., Colwell S.M., Amos R.D., Handy N.C. J. Chem. Phys. 1991, 95:7409-7417.
44. Colwell S.M., Jayatilaka D., Maslen P.E., Amos R.D., Handy N.C. Int. J. Quantum Chem. 1991, 40:179-199.
45. Gaw J.F., Yamaguchi Y., Schaefer H.F., Handy N.C. J. Chem. Phys. 1986, 85:5132-5142.
46. Gaw J.F., Yamaguchi Y., Schaefer H.F. J. Chem. Phys. 1984, 81:6395-6396.
47. Pulay P.J. Chem. Phys. 1983, 78:5043-5051.
48. Pulay P., Fogarasi G., Pang F., Boggs J.E. J. Am. Chem. Soc. 1979, 101:2550.
49. Pulay P., Fogarasi G.J. Chem. Phys. 1992, 96:2856-2860.
50. Fogarasi G., Zhou X.F., Taylor P.W., Pulay P.J. Am. Chem. Soc. 1992, 114:8191-8201.
51. Baker J.J. Comput. Chem. 1993, 14:1085-1100.
52. Peng C.Y., Ayala P.Y., Schlegel H.B., Frisch M.J. J. Comput. Chem. 1996, 17:49-56.
53. Baker J., Kessi A., Delley B.J. Chem. Phys. 1996, 105:192-212.
54. von Arnim M., Ahlrichs R.J. Chem. Phys. 1999, 111:9183-9190.
55. Kudin K.N., Scuseria G.E., Schlegel H.B. J. Chem. Phys. 2001, 114:2919-2923.
56. Nemeth K., Coulaud O., Monard G., Angyan J.G. J. Chem. Phys. 2000, 113:5598-5603.
57. Farkas O., Schlegel H.B. J. Chem. Phys. 1998, 109:7100-7104.
58. Farkas O., Schlegel H.B. J. Chem. Phys. 1999, 111:10806-10814.
59. Paizs B., Fogarasi G., Pulay P.J. Chem. Phys. 1998, 109:6571-6576.
60. Paizs B., Baker J., Suhai S., Pulay P.J. Chem. Phys. 2000, 113:6566-6572.
61. Nemeth K., Coulaud O., Monard G., Angyan J.G. J. Chem. Phys. 2001, 114:9747-9753.
62. Billeter S.R., Turner A.J., Thiel W. Phys. Chem. Chem. Phys. 2000, 2:2177-2186.
63. Baker J., Kinghorn D., Pulay P.J. Chem. Phys. 1999, 110:4986-4991.
64. Prat-Resina X., Garcia-Viloca M., Monard G., Gonzalez-Lafont A., Lluch J.M., Bofill J.M., Anglada J.M. Theor. Chem. Acc. 2002, 107:147-153.
65. Schlick T., Overton M.J. Comput. Chem. 1987, 8:1025-1039.
66. Schlick T., Hingerty B.E., Peskin C.S., Overton M.L., Broyde S. Theoretical biochemistry and molecular biophysics 1991, 39-58. Adenine Press, Chichester. D.L. Beveridge, R. Lavery (Eds.).
67. Derreumaux P., Zhang G.H., Schlick T., Brooks B.J. Comput. Chem. 1994, 15:532-552.
68. Fletcher R. Practical methods of optimization 1987, Wiley, Schenectady, NY.
69. Gill P.E., Murray W., Wright M.H. Practical optimization 1981, Academic Press, Chichester.
70. Dennis J.E., Schnabel R.B. Numerical methods for unconstrained optimization and nonlinear equations 1983, Prentice-Hall, New York.
71. Scales L.E. Introduction to non-linear optimization 1985, Springer, Englewood Cliffs, NJ.
72. Schlegel H.B. Modern electronic structure theory 1995, 459-500. World Scientific, New York. D.R. Yarkony (Ed.).
73. Shanno D.F. Math. Comput. 1970, 24:647.
74. Goldfarb D. Math. Comput. 1970, 24:23.
75. Fletcher R. Comput. J. 1970, 13:317.
76. Broyden C.G. J. Inst. Math. Appl. 1970, 6:76.
77. Powell M.J. Math. Program. 1971, 15:1.
78. Murtagh B.A., Sargent R.W.H. Comput. J. 1972, 13:185.
79. Bofill J.M. J. Comput. Chem. 1994, 15:1-11.
80. Schlegel H.B. New theoretical concepts for understanding organic reactions 1989, 33-53. Kluwer, Singapore. J. Bertrán, I.G. Csizmadia (Eds.).
81. Besalu E., Bofill J.M. Theor. Chem. Acc. 1998, 100:265-274.
82. Anglada J.M., Bofill J.M. Int. J. Quantum Chem. 1997, 62:153-165.
83. Culot P., Dive G., Nguyen V.H., Ghuysen J.M. Theor. Chim. Acta 1992, 82:189-205.
84. Banerjee A., Adams N., Simons J., Shepard R.J. Phys. Chem. 1985, 89:52-57.
85. Helgaker T. Chem. Phys. Lett. 1991, 182:503-510.
86. Schlegel H.B. J. Comput. Chem. 1982, 3:214-218.
87. Nocedal J. Math. Comput. 1980, 35:773-782.
88. Liu D.C., Nocedal J. Math. Program. 1989, 45:503-528.
89. Anglada J.M., Besalu E., Bofill J.M., Rubio J.J. Math. Chem. 1999, 25:85-92.
90. Fischer T.H., Almlof J.J. Phys. Chem. 1992, 96:9768-9774.
91. Pulay P.J. Comput. Chem. 1982, 3:556-560.
92. Pulay P. Chem. Phys. Lett. 1980, 73:393-398.
93. Csaszar P., Pulay P.J. Mol. Struct. 1984, 114:31-34.
94. Farkas o. PhD (Csc) thesis, Eötvös Loránd University and Hungarian Academy of Sciences, Budapest 1995.
95. Farkas O., Schlegel H.B. Phys. Chem. Chem. Phys. 2002, 4:11-15.
96. Farkas O., Schlegel H.B. J. Mol. Struct. (THEOCHEM) 2003, 666:31-39.
97. Gao J. Encyclopedia of computational chemistry 1998, 1257-1263. Wiley, Dordrecht. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
98. Gao J. Reviews in computational chemistry 1996, 119-185. VCH, Chichester. K.B. Lipkowitz, D.B. Boyd (Eds.).
99. Froese R.D.J., Morokuma K. Encyclopedia of computational chemistry 1998, 1244-1257. Wiley, New York. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
100. Merz K.M., Stanton R.V. Encyclopedia of computational chemistry 1998, 2330-2343. Wiley, Chichester. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
101. Tomasi J., Pomelli C.S. Encyclopedia of computational chemistry 1998, 2343-2350. Wiley, Chichester. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
102. Ruiz-López M.F., Rivail J.L. Encyclopedia of computational chemistry 1998, 437-448. Wiley, Chichester. P. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, P.R. Schreiner (Eds.).
103. Monard G., Merz K.M. Acc. Chem. Res. 1999, 32:904-911.
104. Mordasini T.Z., Thiel W. Chimia 1998, 52:288-291.
105. Field M.J., Bash P.A., Karplus M.J. Comput. Chem. 1990, 11:700-733.
106. Singh U.C., Kollman P.A. J. Comput. Chem. 1986, 7:718-730.
107. Warshel A., Levitt M.J. Mol. Biol. 1976, 103:227-249.
108. Svensson M., Humbel S., Froese R.D.J., Matsubara T., Sieber S., Morokuma K.J. Phys. Chem. 1996, 100:19357-19363.
109. Vreven T., Mennucci B., da Silva C.O., Morokuma K., Tomasi J.J. Chem. Phys. 2001, 115:62-72.
110. Dapprich S., Komaromi I., Byun K.S., Morokuma K., Frisch M.J. J. Mol. Struct. (THEOCHEM) 1999, 462:1-21.
111. Turner A.J., Moliner V., Williams I.H. Phys. Chem. Chem. Phys. 1999, 1:1323-1331.
112. Vreven T., Morokuma K., Farkas O., Schlegel H.B., Frisch M.J. J. Comp. Chem. 2003, 24:760-769.
113. Sierka M., Sauer J.J. Chem. Phys. 2000, 112:6983-6996.
114. Zhang Y.K., Liu H.Y., Yang W.T. J. Chem. Phys. 2000, 112:3483-3492.
115. Yarkony D.R. Rev. Mod. Phys. 1996, 68:985-1013.
116. Yarkony D.R. Acc. Chem. Res. 1998, 31:511-518.
117. Yarkony D.R. J. Phys. Chem. A 2001, 105:6277-6293.
118. Yarkony D.R. J. Chem. Phys. 1990, 92:2457-2463.
119. Yarkony D.R. J. Phys. Chem. 1993, 97:4407-4412.
120. Yarkony D.R. J. Phys. Chem. A 2004, 108:3200-3205.
121. Manaa M.R., Yarkony D.R. J. Chem. Phys. 1993, 99:5251-5256.
122. Anglada J.M., Bofill J.M. J. Comput. Chem. 1997, 18:992-1003.
123. Bearpark M.J., Robb M.A., Schlegel H.B. Chem. Phys. Lett. 1994, 223:269-274.
124. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A.M. Jr., 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, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. 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 03. Gaussian, Inc., Pittsburgh, PA, 2003.
125. Schlegel H.B. Int. J. Quantum Chem. Quantum Chem. Symp. 1992, 24:243-252.
126. Schlegel H.B. Theor. Chim. Acta 1984, 66:333-340.
127. Schlegel H.B. J. Comput. Chem. 2003, 24:1514-1527.
128. Anglada J.M., Bofill J.M. J. Comput. Chem. 1998, 19:349-362.
129. Bofill J.M. Chem. Phys. Lett. 1996, 260:359-364.
130. Bofill J.M., Comajuan M.J. Comput. Chem. 1995, 16:1326-1338.
131. Simons J., Jorgensen P., Taylor H., Ozment J.J. Phys. Chem. 1983, 87:2745-2753.
132. Bofill J.M., Anglada J.M. Theor. Chem. Acc. 2001, 105:463-472.
133. Baker J.J. Comput. Chem. 1986, 7:385-395.
134. Cerjan C.J., Miller W.H. J. Chem. Phys. 1981, 75:2800-2806.
135. Nichols J., Taylor H., Schmidt P., Simons J.J. Chem. Phys. 1990, 92:340-346.
136. Pancir J. Collect. Czech. Chem. Commun. 1975, 40:1112-1118.
137. Peng C.Y., Schlegel H.B. Isr. J. Chem. 1993, 33:449-454.
138. Halgren T., Lipscomb W.N. Chem. Phys. Lett. 1977, 49:225-232.
139. Jensen F.J. Chem. Phys. 2003, 119:8804-8808.
140. Jensen F., Norrby P.O. Theor. Chem. Acc. 2003, 109:1-7.
141. Jensen F.J. Comput. Chem. 1994, 15:1199-1216.
142. Mueller K., Brown L.D. Theor. Chim. Acta 1979, 53:75-93.
143. Dewar M.J.S., Healy E.F., Stewart J.J.P. J. Chem. Soc. Faraday Trans. II 1984, 80:227-233.
144. Cardenas-Lailhacar C., Zerner M.C. Int. J. Quantum Chem. 1995, 55:429-439.
145. Ionova I.V., Carter E.A. J. Chem. Phys. 1993, 98:6377-6386.
146. Ionova I.V., Carter E.A. J. Chem. Phys. 1995, 103:5437-5441.
147. Bell S., Crighton J.S. J. Chem. Phys. 1984, 80:2464-2475.
148. Jensen A. Theor. Chim. Acta 1983, 63:269-290.
149. Anglada J.M., Besalu E., Bofill J.M., Crehuet R.J. Comput. Chem. 1999, 20:1112-1129.
150. Bernardi F., McDouall J.J.W., Robb M.A. J. Comput. Chem. 1987, 8:296-306.
151. McDouall J.J.W., Robb M.A., Bernardi F. Chem. Phys. Lett. 1986, 129:595-602.
152. Williams I.H., Maggiora G.M. J. Mol. Struct. (THEOCHEM) 1982, 6:365-378.
153. Rothman M.J., Lohr L.L. Chem. Phys. Lett. 1980, 70:405-409.
154. Scharfenberg P. Chem. Phys. Lett. 1981, 79:115-117.
155. Quapp W. Chem. Phys. Lett. 1996, 253:286-292.
156. Quapp W., Hirsch M., Heidrich D. Theor. Chem. Acc. 2000, 105:145-155.
157. Quapp W., Hirsch M., Imig O., Heidrich D.J. Comput. Chem. 1998, 19:1087-1100.
158. Quapp W. Comput. Math. Appl. 2001, 41:407-414.
159. Hirsch M., Quapp W.J. Comput. Chem. 2002, 23:887-894.
160. Crehuet R., Bofill J.M., Anglada J.M. Theor. Chem. Acc. 2002, 107:130-139.
161. Fukui K. Acc. Chem. Res. 1981, 14:363-368.
162. Pratt L.R. J. Chem. Phys. 1986, 85:5045-5048.
163. Elber R., Karplus M. Chem. Phys. Lett. 1987, 139:375-380.
164. Henkelman G., Jónsson H.J. Chem. Phys. 2000, 113:9978-9985.
165. Ayala P.Y., Schlegel H.B. J. Chem. Phys. 1997, 107:375-384.
166. Peters B., Heyden A., Bell A.T., Chakraborty A.J. Chem. Phys. 2004, 120:7877-7886.
167. Choi C., Elber R.J. Chem. Phys. 1991, 94:751-760.
168. Czerminski R., Elber R. Int. J. Quantum Chem. 1990, 167-186.
169. Czerminski R., Elber R.J. Chem. Phys. 1990, 92:5580-5601.
170. Ulitsky A., Elber R.J. Chem. Phys. 1990, 92:1510-1511.
171. Smart O.S. Chem. Phys. Lett. 1994, 222:503-512.
172. Sevick E.M., Bell A.T., Theodorou D.N. J. Chem. Phys. 1993, 98:3196-3212.
173. Gillilan R.E., Wilson K.R. J. Chem. Phys. 1992, 97:1757-1772.
174. Beck T.L., Doll J.D., Freeman D.L. J. Chem. Phys. 1989, 90:3181-3191.
175. Henkelman G., Uberuaga B.P., Jonsson H.J. Chem. Phys. 2000, 113:9901-9904.
176. Gonzalez C., Schlegel H.B. J. Chem. Phys. 1989, 90:2154-2161.
177. Gonzalez C., Schlegel H.B. J. Phys. Chem. 1990, 94:5523-5527.
178. Jónsson H., Mills G., Jacobsen W. Classical and quantum dynamics in condensed phase simulations 1998, 385. World Scientific, Chichester. B.J. Berne, G. Cicotti, D.F. Coker (Eds.).
179. Maragakis P., Andreev S.A., Brumer Y., Reichman D.R., Kaxiras E.J. Chem. Phys. 2002, 117:4651-4658.
180. Wales D.J. Mol. Phys. 2002, 100:3285-3305.
181. Trygubenko S.A., Wales D.J. J. Chem. Phys. 2004, 120:2082-2094.
182. Chu J.W., Trout B.L., Brooks B.R. J. Chem. Phys. 2003, 119:12708-12717.
183. Woodcock H.L., Hodoscek M., Sherwood P., Lee Y.S., Schaefer H.F., Brooks B.R. Theor. Chem. Acc. 2003, 109:140-148.
184. Abashkin Y., Russo N.J. Chem. Phys. 1994, 100:4477-4483.
185. Weinan E., Ren W.Q., Vanden-Eijnden E. Phys. Rev. B 2002, 66.
186. Garrett B.C., Truhlar D.G. J. Phys. Chem. 1979, 83:1079-1112.
187. Isaacson A.D., Truhlar D.G. J. Phys. 1982, 76:1380-1381.
188. Shavitt I.J. Chem. Phys. 1968, 49:4048-4056.
189. Truhlar D.G., Kuppermann A.J. Am. Chem. Soc. 1971, 93:1840-1851.
190. Truhlar D.G., Kuppermann A.J. Chem. Phys. 1972, 56:2232-2252.
191. Basilevsky M.V., Shamov A.G. Chem. Phys. 1981, 60:347-358.
192. Hoffman D.K., Nord R.S., Ruedenberg K. Theor. Chim. Acta 1986, 69:265-279.
193. Jorgensen P., Jensen H.J.A., Helgaker T. Theor. Chim. Acta 1988, 73:55-65.
194. Schlegel H.B. Theor. Chim. Acta 1992, 83:15-20.
195. Sun J.Q., Ruedenberg K.J. Chem. Phys. 1993, 98:9707-9714.
196. Bolhuis P.G., Dellago C., Chandler D. Faraday Discuss 1998, 421-436.
197. Bolhuis P.G., Dellago C., Geissler P.L., Chandler D.J. Phys.-Condens. Matter 2000, 12:A147-A152.
198. Brooks B.R., Lee Y.S., Cheatham T.E. Abstr. Pap. Am. Chem. Soc. 2001, 222. 63-COMP.
199. Crooks G.E., Chandler D. Phys. Rev. E 2001, 6402:26109-26112.
200. Dellago C., Bolhuis P.G., Chandler D.J. Chem. Phys. 1999, 110:6617-6625.
201. Dellago C., Bolhuis P.G., Csajka F.S., Chandler D.J. Chem. Phys. 1998, 108:1964-1977.
202. Michalak A., Ziegler T.J. Phys. Chem. A 2001, 105:4333-4343.
203. Rosso L., Minary P., Zhu Z.W., Tuckerman M.E. J. Chem. Phys. 2002, 116:4389-4402.
204. Rosso L., Tuckerman M.E. Mol. Simul. 2002, 28:91-112.
205. Gear C.W. Numerical initial value problems in ordinary differential equations 1971, Prentice-Hall, Singapore.
206. Baldridge K.K., Gordon M.S., Steckler R., Truhlar D.G. J. Phys. Chem. 1989, 93:5107-5119.
207. Garrett B.C., Redmon M.J., Steckler R., Truhlar D.G., Baldridge K.K., Bartol D., Schidt M.W., Gordon M.S. J. Phys. Chem. 1988, 92:1476-1488.
208. Gonzalez C., Schlegel H.B. J. Chem. Phys. 1991, 95:5853-5860.
209. Hratchian H.P., Schlegel H.B. J. Chem. Phys. 2004, 120:9918-9924.
210. Hratchian H.P., Schlegel H.B. J. Chem. Theory Comp. 2004, 1:61-69.
211. Ishida K., Morokuma K., Komornicki A.J. Chem. Phys. 1977, 66:2153-2156.
212. Müller K., Brown L.D. Theor. Chim. Acta 1979, 53:75-93.
213. Page M., Doubleday C., McIver J.W. J. Chem. Phys. 1990, 93:5634-5642.
214. Page M., McIver J.M. J. Chem. Phys. 1988, 88:922-935.
215. Schmidt M.W., Gordon M.S., Dupuis M.J. Am. Chem. Soc. 1985, 107:2585-2589.
216. Sun J.Q., Ruedenberg K.J. Chem. Phys. 1993, 99:5269-5275.
217. Gordon M.S., Chaban G., Taketsugu T.J. Phys. Chem. 1996, 100:11512-11525.
218. Hratchian H.P., Schlegel H.B. J. Phys. Chem. A 2002, 106:165-169.
219. Maluendes S.A., Dupuis M.J. J. Chem. Phys. 1990, 93:5902-5911.
220. Stewart J.J.P., Davis L.P., Burggraf L.W. J. Comput. Chem. 1987, 8:1117-1123.
221. Bakken V., Millam J.M., Schlegel H.B. J. Chem. Phys. 1999, 111:8773-8777.
222. Millam J.M., Bakken V., Chen W., Hase W.L., Schlegel H.B. J. Chem. Phys. 1999, 111:3800-3805.
223. Bulirsch R., Stoer J. Num. Math. 1964, 6:413-427.
224. Bulirsch R., Stoer J. Num. Math. 1966, 8:1-13.
225. Bulirsch R., Stoer J. Num. Math. 1966, 8:93-104.
226. Press W.H. Numerical recipes in FORTRAN 77: The art of scientific computing 1996, Cambridge University Press, Englewood Cliffs, NJ.
227. Bettens R.P.A., Collins M.A. J. Chem. Phys. 1999, 111:816-826.
228. Collins M.A. Theor. Chem. Acc. 2002, 108:313-324.
229. Ischtwan J., Collins M.A. J. Chem. Phys. 1994, 100:8080-8088.
230. Thompson K.C., Jordan M.J.T., Collins M.A. J. Chem. Phys. 1998, 108:564-578.
231. Eckert F., Werner H.J. Theor. Chem. Acc. 1998, 100:21-30.
232. Melissas V.S., Truhlar D.G., Garrett B.C. J. Chem. Phys. 1992, 96:5758-5772.
233. Baboul A.G., Schlegel H.B. J. Chem. Phys. 1997, 107:9413-9417.
234. Wilson E.B., Decius J.C., Cross P.C. The theory of infrared and Raman vibrational spectra 1955, McGraw-Hill, Cambridge.
235. Valtazanos P., Ruedenberg K. Theor. Chim. Acta 1986, 69:281-307.
236. Baker J., Gill P.M.W. J. Comput. Chem. 1988, 9:465-475.
237. Bakken V., Danovich D., Shaik S., Schlegel H.B. J. Am. Chem. Soc. 2001, 123:130-134.
238. Basilevsky M.V. Theor. Chim. Acta 1987, 72:63-67.
239. Kumeda Y., Taketsugu T.J. Chem. Phys. 2000, 113:477-484.
240. Lasorne B., Dive G., Lauvergnat D., Desouter-Lecomte M.J. Chem. Phys. 2003, 118:5831-5840.
241. Peters B., Liang W.Z., Bell A.T., Chakraborty A.J. Chem. Phys. 2003, 118:9533-9541.
242. Quapp W.J. Theor. Comput. Chem. 2003, 2:385-417.
243. Quapp W.J. Comput. Chem. 2004, 25:1277-1285.
244. Quapp W.J. Mol. Struct. 2004, 695:95-101.
245. Quapp W., Hirsch M., Heidrich D. Theor. Chem. Acc. 1998, 100:285-299.
246. Ramquet M.N., Dive G., Dehareng D.J. Chem. Phys. 2000, 112:4923-4934.
247. Taketsugu T., Hirano T.J. Mol. Struct. (THEOCHEM) 1994, 116:169-176.
248. Taketsugu T., Kumeda Y.J. Chem. Phys. 2001, 114:6973-6982.
249. Taketsugu T., Tajima N., Hirao K.J. Chem. Phys. 1996, 105:1933-1939.
250. Yanai T., Taketsugu T., Hirao K.J. Chem. Phys. 1997, 107:1137-1146.
251. Andersen A., Carter E.A. J. Phys. Chem. A 2003, 107:9463-9478.
252. Andersen A., Carter E.A. Isr. J. Chem. 2002, 42:245-260.