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References
Olsen J, Jørgensen P (1985) J Chem Phys 82:3235
Bishop DM, (1994) Adv Quant Chem 25:1
Hammond BL, Rice JE (1992) J Chem Phys 97:1138
Karna SP, Talapatra GB, Wijekoon WMKP, Prasad PN (1992) Phys Rev A 45:2763
Sekino H, Bartlett RJ (1993) J Chem Phys 98:3022
Jonsson D, Norman P, Luo Y, Ågren H (1996) J Chem Phys 105:581
Jonsson D, Norman P, Ågren H (1996) J Chem Phys 105:6401
Christiansen O, Mikkelsen KV (1999) J Chem Phys 110:8348
Jonsson D, Norman P, Ågren H, Luo Y, Sylvester-Hvid KO, Mikkelsen KV (1998) J Chem Phys 109:6351
Sylvester-Hvid KO, Mikkelsen KV, Jonsson D, Norman P, Ågren H (1998) J Chem Phys 109:5576
Mikkelsen KV, Jørgensen P, Jensen HJAa (1994) J Chem Phys 100:6597
Mikkelsen KV, Sylvester-Hvid KO (1996) J Phys Chem 100:9116
Noell JO, Morokuma K (1975) Chem Phys Lett 36:465
Warshel A, Levitt M, (1976) J Mol Biol 103:227
Singh UC, Kollman PA (1986) J Comput Chem 7:718
Field MJ, Bash PA, Karplus M (1990) J Comput Chem 11:700
Muller RP, Warshel A (1995) J Phys Chem 99:17516
Luzhkov V, Warshel A (1991) J Am Chem Soc 113:4491
Thompson MA, (1996) J Phys Chem 100:14492
Warshel A, (1978) Chem Phys Lett 55:454
Thole BT, van Duijnen PTh (1982) Chemical Phys 71:211
DeVries AH, van Duijnen PTh, Juffer AH, Rullmann JAC, Dijkman JP, Merenga H, Thole BT (1995) J Comput Chem 16:37
van Duijnen PTh, DeVries AH (1996) Int J Quant Chem 60:1111
Kongsted J, Osted A, Mikkelsen KV, Christiansen O (2002) Mol Phys 100:1813
Gao J, Xia X (1992) Science 258:631
Gao J (1992) J Phys Chem 96:6432
Gao J, Freindorf M (1997) J Phys Chem A 101:3182
Martín ME, Sánchez ML, del Valle FJO, Aguilar MA (2000) J Chem Phys 113:6308
Cui Q, Karplus M (2000) J Chem Phys 112:1133
Cui Q, Karplus M (2000) J Phys Chem B 104:3721
Poulsen TD, Kongsted J, Osted A, Ogilby PR, Mikkelsen KV (2001) J Chem Phys 115:2393
Sánchez ML, Aguilar MA, del Valle FJO (1997) J Comput Chem 18:313
Sánchez ML, Aguilar MA, del Valle FJO (1998) J Mol Struct (Theochem) 426:181
Martín ME, Sánchez ML, Aguilar MA, del Valle FJO (2001) J Mol Struct (Theochem) 537:213
Martín ME, Aguilar MA, Chalmet S, Ruiz-López M (2001) Chem Phys Lett 344:107
Kawashima Y, Dupuis M, Hirao K (2002) J Chem Phys 117:248
Dupuis M, Kawashima Y, Hirao K (2002) J Chem Phys 117:1256
Dupuis M, Aida M, Kawashima Y, Hirao K (2002) J Chem Phys 117:1242
Stanton RV, Hartsough DS, Merz KM (1993) J Phys Chem 97:11868
Tuñón I, Martins-Costa MTC, Millot C, Ruiz-López MF, Rivail JL (1996) J Comput Chem 17:19
Jensen L, van Duijnen PTh, Snijders JG (2003) J Chem Phys 118:514
Sauer J, Sierka M (2000) J Comput Chem 21(16):1470
Brandle M, Sauer J, Dovesi R, Harrison NM (1998) J Chem Phys 109:10379
Sierka M, Sauer J (2000) J Chem Phys 112:6983
Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Krauss M, Garmer D, Basch H, Cohen D (1996) J Chem Phys 105:1968
Svensson M, Humbel S, Froese RDJ, Matsubara T, Sieber S, Morokuma K (1996) J Phys Chem 100:19357
Ten-no S, Hirata F, Kato S (1993) Chem Phys Lett 214:391
Chalmet S, Ruiz-López MF (2000) Chem Phys Lett 329:154
Moriarty NW, Karlström G (1997) J Chem Phys 106:6470
Olsen J, Jørgensen P (1985) J Chem Phys 82:3235
Christiansen O, Jørgensen P, Hättig C (1998) Int J Quant Chem 68:1
Ahlström P, Wallqvist A, Engström S, Jönsson B (1989) Mol Phys 68:563
Engkvist O, Åstrand PO, Karlström G (2000) Chem Rev 100:4087
Kongsted J, Osted A, Mikkelsen KV, Christiansen O (2003) J Phys Chem A 107:2578
Kongsted J, Osted A, Mikkelsen KV, Christiansen O (2003) J Phys Chem A 107:2578
Kongsted J, Osted A, Mikkelsen KV, Christiansen O (2002) Mol Phys 100:1813
Nielsen CB, Christiansen O, Mikkelsen KV, Kongsted J (2007) J Chem Phys 126:154112
Salek P, Vahtras O, Helgaker T, Ågren H (2002) J Chem Phys 117:9630
Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic structure theory, Wiley, New York
Čížek J (1966) J Chem Phys 45:4256
Lee TJ, Scuseria GE (1995) Quantum mechanical electronic structure calculations with chemical accuracy, Kluwer Academic, Dordrecht
Arponen J (1983) Ann Phys 151:311
Helgaker T, Jørgensen P (1989) Theor Chim Acta 75:111
Koch H, Jensen HJAa, Jørgensen P, Helgaker T, Scuseria GE, Schaefer HF (1990) J Chem Phys 92:4924
Langhoff PW, Epstein ST, Karplus M (1972) Rev Mod Phys 44:602
Olsen J, Jørgensen P (1995) In: David R Yarkony (eds) Modern electronic structure theory, vol 2, chapter 13, World Scientific, Singapore, pp 857–990
Bishop DM (1994) Adv Quant Chem 25:2
Sasagane K, Aiga F, Itoh R (1993) J Chem Phys 99:3738
Oddershede J (1987) Adv Chem Phys 69:201
Hättig C, Heß BA (1995) Chem Phys Lett 233:359
Christiansen O, Koch H, Jørgensen P (1995) J Chem Phys 103:7429
Christiansen O, Koch H, Halkier A, Jørgensen P, Helgaker T, Sánchez de Meras A (1996) J Chem Phys 105:6921
Christiansen O, Halkier A, Koch H, Jørgensen P, Helgaker T (1998) J Chem Phys 108:2801
Hayes WP, Timmons CJ (1965) Spectrochimica Acta 21:529
Bayliss NS, Wills-Johnson G (1968) Spectrochimica Acta A 24:551
Bayliss NS, McRae EG (1954) J Phys Chem 58:1006
Liao DW, Mebel AM, Chen YT, Lin SH (1997) J Phys Chem A 101:9925
Ten-no S, Hirata F, Kato S (1994) J Chem Phys 100:7443
Cossi M, Barone V (2000) J Chem Phys 112:2427
Serrano-Andrés L, Fülscher MP, Karlström G (1997) Int J Quantum Chem 65:167
Crescenzi O, Pavone M, De Angelis F, Barone V (2005) J Phys Chem B 109:445
Röhrig UF, Frank I, Hutter J, Laio A, VandeVondele J, Rothlisberger U (2003) Chem Phys Chem 4:1177
Bernasconi L, Sprik M, Hutter J (2003) J Chem Phys 119:12417
Sulpizi MM, Röhrig UF, Hutter J, Rothlisberger U (2005) Int J Quantum Chem 101:671
Aquilante F, Cossi M, Crescenzi O, Scalmani G, Barone V (2003) Mol Phys 101:1945
Aidas K, Kongsted J, Osted A, Mikkelsen KV, Christiansen O (2005) J Phys Chem A 109:8001
Grozema FC, van Duijnen PTh (1998) J Phys Chem A 102:7984
Coutinho K, Canuto S (2003) J Mol Struc (Theochem) 632:235
Coutinho K, Saavedra N, Canuto S (1999) J Mol Struct (Theochem) 466:69
Gao J (1994) J Am Chem Soc 116:9324
Öhrn A, Karlström G (2007) Theor Chem Acc 117:441
Gwaltney SR, Bartlett RJ (1995) Chem Phys Lett 241:26
“DALTON, a molecular electronic structure program”, Release 2.0 (2005) see http://www.kjemi.uio.no/software/dalton/dalton.html
Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910
Yanai T, Tew DP, Handy NC (2004) Chem Phys Lett 393:51
Peach MJG, Helgaker T, Sałek P, Keal TW, Lutnæs OB, Tozer DJ, Handy NC (2006) Phys Chem Chem Phys 8:558
Kendall RA, Dunning TH, Harrison RJ (1992) J Chem Phys 96:6796
Christiansen O (2004) “MidasCpp, molecular interactions, dynamics and simulation in C++”
Linse P (2001) Molsim is an integrated md/mc/bd simulation program belonging to the molsim package. Version 3.3.0, Dec 05
Tanaka M, Girard G, Davis R, Peuto A, Bignell N, (2001) Metrologia 38:301
Nymand TM, Linse P (2000) J Chem Phys 112:6386
Nymand TM, Linse P (2000) J Chem Phys 112:6152
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA, (2004) Gaussian 03, Revision B.05, Gaussian, Inc., Wallingford, CT
Breneman CM, Wiberg KB (1990) J Comp Chem 11:361
Allen MP, Tildesley DJ (1987) Computer simulation of liquids, Clarendon Press; Oxford
Jorgensen WL, Briggs JM, Contreras ML (1990) J Phys Chem 94:1683
Christiansen O, Mikkelsen KV (1999) J Chem Phys 110:1365
Woon DE, Dunning TH (1994) J Chem Phys 100:2975
Coutinho K, George HC, Fonseca TL, Ludwig V, Canuto S (2007) Chem Phys Lett 437:148
Fonseca TL, Coutinho K, Canuto S (2007) J Chem Phys 126, Art. No. 034508
George HC, Coutinho K, Canuto S (2006) Chem Phys Lett 429:119
Pavone M, Brancato G, Morelli G, Barone V (2006) Chem Phys Chem 7:148
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Aidas, K., Kongsted, J., Mikkelsen, K.V. (2008). Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods. In: Canuto, S. (eds) Solvation Effects on Molecules and Biomolecules. Challenges and Advances in Computational Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8270-2_13
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