Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 3-4: A Special Issue in Honour of Professor Hans-Joachim Werner
92
Views
8
CrossRef citations to date
0
Altmetric
Invited Articles

Assessing the accuracy of many-body expansions for the computation of solvatochromic shifts

Pages 381-392 | Received 24 Aug 2009, Accepted 18 Nov 2009, Published online: 28 Jan 2010

References

  • Marques , MAL and Gross , EKU . 2004 . Annu. Rev. Phys. Chem. , 55 : 427
  • Schirmer , J and Dreuw , A . 2007 . Phys. Rev. A , 75 : 022513
  • Maitra , NT , van Leeuwen , R and Burke , K . 2008 . Phys. Rev. A , 78 : 056501
  • Schirmer , J and Dreuw , A . 2008 . Phys. Rev. A , 78 : 056502
  • Holas , A , Cinal , M and March , NH . 2008 . Phys. Rev. A , 78 : 016501
  • Ridley , J and Zerner , MC . 1973 . Theor. Chim. Acta , 32 : 111
  • Warshel , A and Levitt , M . 1976 . J. Mol. Biol. , 103 : 227
  • Tomasi , J , Mennucci , B and Cammi , R . 2005 . Chem. Rev. , 105 : 2999
  • Coutinho , K , Canuto , S and Zerner , MC . 2000 . J. Chem. Phys. , 66 : 249
  • Martín , ME , Sánchez , ML , Valle , FJOD and Aguilar , MA . 2000 . J. Chem. Phys. , 113 : 6308
  • Christiansen , O , Koch , H and Jørgensen , P . 1995 . Chem. Phys. Lett. , 243 : 409
  • Christiansen , O , Koch , H and Jørgensen , P . 1995 . J. Chem. Phys. , 103 : 7429
  • Geertsen , J , Rittby , M and Bartlett , RJ . 1989 . Chem. Phys. Lett. , 164 : 57
  • Korona , T and Werner , H-J . 2003 . J. Chem. Phys. , 118 : 3006
  • Kats , D , Korona , T and Schütz , M . 2007 . J. Chem. Phys. , 127 : 064107
  • Pulay , P . 1983 . Chem. Phys. Lett. , 100 : 151
  • Saebø , S and Pulay , P . 1985 . Chem. Phys. Lett. , 113 : 13
  • Saebø , S and Pulay , P . 1993 . Annu. Rev. Phys. Chem. , 44 : 213
  • Hampel , C and Werner , H-J . 1996 . J. Chem. Phys. , 104 : 6286
  • Schütz , M , Hetzer , G and Werner , H-J . 1999 . J. Chem. Phys. , 111 : 5691
  • Schütz , M and Werner , H-J . 2001 . J. Chem. Phys. , 114 : 661
  • Stoll , H . 1992 . Chem. Phys. Lett. , 191 : 548
  • Stoll , H . 1992 . Phys. Rev. B , 46 : 6700
  • Pardon , R , Gräfenstein , J and Stollhoff , G . 1995 . Phys. Rev. B , 51 : 10556
  • Doll , K , Dolg , M , Fulde , P and Stoll , H . 1995 . Phys. Rev. B , 52 : 4842
  • Paulus , B , Fulde , P and Stoll , H . 1996 . Phys. Rev. B , 54 : 2556
  • Hirata , S , Valiev , M , Dupuis , M , Xantheas , SS , Sugiki , S and Sekino , H . 2005 . Mol. Phys. , 103 : 2255
  • Dahlke , EE and Truhlar , DG . 2007 . J. Chem. Theory Comp. , 3 : 46
  • Kamiya , M , Hirata , S and Valiev , M . 2008 . J. Chem. Phys. , 128 : 074103
  • Kitaura , K , Sawai , T , Asada , T , Nakano , T and Uebayasi , M . 1999 . Chem. Phys. Lett. , 312 : 319
  • Kitaura , K , Ikeo , E , Asada , T , Nakano , T and Uebayasi , M . 1999 . Chem. Phys. Lett. , 313 : 701
  • Nakano , T , Kaminuma , T , Sato , T , Fukuzawa , K , Akiyama , Y , Uebayasi , M and Kitaura , K . 2002 . Chem. Phys. Lett. , 351 : 475
  • Friedrich , J , Hanrath , M and Dolg , M . 2007 . J. Chem. Phys. , 126 : 154110
  • Mata , RA and Stoll , H . 2008 . Chem. Phys. Lett. , 465 : 136
  • Chiba , M , Fedorov , DG and Kitaura , K . 2007 . J. Chem. Phys. , 127 : 104108
  • Fukunaga , H , Fedorov , DG , Chiba , M , Nii , K and Kitaura , K . 2008 . J. Phys. Chem. A , 112 : 10887
  • Mochizuki , Y , Komeji , Y , Ishikawa , T , Nakano , T and Yamataka , H . 2007 . Chem. Phys. Lett. , 437 : 66
  • Senn , HM and Thiel , W . 2007 . Top. Curr. Chem. , 268 : 173
  • Mata , RA , Stoll , H and Cabral , BJC . 2009 . J. Chem. Theory Comp. , 5 : 1829
  • Hess , B , Bruna , PJ , Buenker , RJ and Peyerimhoff , SD . 1976 . Chem. Phys. , 18 : 267
  • Mérchan , M , Roos , BO , McDiarmid , R and Xing , X . 1996 . J. Chem. Phys. , 104 : 1791
  • Aidas , K , Møgelhøj , A , Nilsson , EJK , Johnson , MS , Mikkelsen , KV , Christiansen , O , Söderhjelm , P and Kongsted , J . 2008 . J. Chem. Phys. , 128 : 194503
  • Sverdlov , LM , Kovner , MA and Krainov , EP . 1974 . Vibrational Spectra of Polyatomic Molecules, , New York : Wiley .
  • Cherniak , EA and Costain , CC . 1966 . J. Phys. Chem. , 45 : 104
  • Blom , CE , Grassi , G and Bauder , A . 1984 . J. Am. Chem. Soc. , 106 : 7427
  • Aidas , K , Kongsted , J , Osted , A , Mikkelsen , KV and Christiansen , O . 2005 . J. Phys. Chem. A , 109 : 8001
  • Stanton , JF and Bartlett , RJ . 1993 . J. Chem. Phys. , 98 : 7029
  • Kendall , RA , Dunning , TH Jr and Harrison , RJ . 1992 . J. Chem. Phys. , 96 : 6796
  • Woon , DE and Dunning , TH Jr . 1994 . J. Chem. Phys. , 100 : 2975
  • St John , WM III , Estler , RC and Doering , JP . 1974 . J. Chem. Phys. , 61 : 763
  • Bayliss , NS and McRae , EG . 1954 . J. Chem. Phys. , 58 : 1006
  • Philis , JG and Goodman , L . 1993 . J. Chem. Phys. , 98 : 3795
  • Blacet , FE , Young , WG and Roof , JG . 1937 . J. Am. Chem. Soc. , 59 : 608
  • Hollas , JM . 1963 . Spectrochim. Acta , 19 : 1425
  • Moskvin , AF , Yablonkii , OP and Bondar , LF . 1966 . Theor. Exp. Chem. , 2 : 636
  • Werner , H-J , Manby , FR and Knowles , P . 2003 . J. Chem. Phys. , 118 : 8149
  • Schütz , M , Werner , H-J , Lindh , R and Manby , FR . 2004 . J. Chem. Phys. , 121 : 737
  • Boughton , JW and Pulay , P . 1993 . J. Comput. Chem. , 14 : 736
  • Werner , H-J , Knowles , PJ , Lindh , R , Manby , FR , Schütz , M , Celani , P , Korona , T , Mitrushenkov , A , Rauhut , G , Adler , TB , Amos , RD , Bernhardsson , A , Berning , A , Cooper , DL , Deegan , MJO , Dobbyn , AJ , Eckert , F , Goll , E , Hampel , C , Hetzer , G , Hrenar , T , Knizia , G , Köppl , C , Liu , Y , Lloyd , AW , Mata , RA , May , AJ , McNicholas , SJ , Meyer , W , Mura , ME , Nicklaß , A , Palmieri , P , Pflüger , K , Pitzer , R , Reiher , M , Schumann , U , Stoll , H , Stone , AJ , Tarroni , R , Thorsteinsson , T , Wang , M and Wolf , A . 2008 . Molpro, version 2008.1, a package of ab initio programs see http://www.molpro.net
  • Jorgensen , WL , Chandrasekhar , J , Madura , JD , Impey , RW and Klein , ML . 1983 . J. Chem. Phys. , 79 : 926
  • Mulliken , RS . 1955 . J. Chem. Phys. , 23 : 1833
  • Iwata , S and Morokuma , K . 1975 . J. Am. Chem. Soc. , 97 : 966
  • Ten-no , S , Hirata , F and Kato , SJ . 1994 . J. Chem. Phys. , 100 : 7443
  • Aquilante , F , Barone , V and Roos , BO . 2003 . J. Chem. Phys. , 119 : 12323
  • do Monte , SA , Müller , T , Dallos , M , Lischka , H , Diedenhofen , M and Klamt , A . 2004 . Theor. Chim. Acta , 111 : 78
  • Martín , ME , Losa , AM , Fdez.-Galán , I and Aguilar , MA . 2004 . J. Chem. Phys. , 121 : 3710
  • Georg , HC , Coutinho , K and Canuto , S . 2005 . J. Chem. Phys. , 123 : 124307
  • Brancato , G , Rega , N and Barone , V . 2006 . J. Chem. Phys. , 125 : 164515
  • Losa , AM , F.-Galván , I , Aguilar , MA and Martín , ME . 2007 . J. Phys. Chem. B , 111 : 9864
  • Hayes , WP and Timmons , CJ . 1965 . J. Spectrochim. Acta , 21 : 529
  • Bayliss , NS and Wills-Johnson , G . 1968 . Spectrochim. Acta, Part A , 24 : 551
  • Gao , J . 1994 . J. Am. Chem. Soc. , 116 : 9324
  • Serrano-Andrés , L , Fülscher , MP and Karlström , G . 1997 . Int. J. Quantum Chem. , 65 : 167
  • Liao , DW , Mebel , AM , Chen , YT and Lin , SH . 1997 . J. Phys. Chem. A , 65 : 167
  • Coutinho , K , Saavedra , N and Canuto , S . 1999 . J. Mol. Struct. THEOCHEM , 466 : 69
  • Grozema , FC and van Duijnen , TP . 1998 . J. Phys. Chem. A , 102 : 7984
  • Cossi , M and Barone , V . 2000 . J. Chem. Phys. , 112 : 2427
  • Aquilante , F , Cossi , M , Crescenzi , O , Scalmani , G and Barone , V . 2003 . Mol. Phys. , 101 : 1945
  • Röhrig , UF , Frank , I , Hutter , J , Laio , A , VandeVondele , J and Rothlisberger , U . 2003 . Chem. Phys. Chem. , 4 : 1177
  • Coutinho , K and Canuto , S . 2003 . J. Mol. Struct. THEOCHEM , 632 : 235
  • Bernasconi , L , Sprik , M and Hutter , J . 2003 . J. Chem. Phys. , 119 : 12417
  • Crescenzi , O , Pavone , M , Angelis , FD and Barone , V . 2005 . J. Phys. Chem. B , 109 : 445
  • Pavone , M , Brancato , G , Morelli , G and Barone , V . 2006 . Chem. Phys. Chem. , 7 : 148
  • Georg , HC , Coutinho , K and Canuto , S . 2006 . Chem. Phys. Lett. , 429 : 119
  • Öhrn , A and Karlström , G . 2007 . Theor. Chim. Acta , 117 : 441
  • Hoyau , S , Amor , NB , Borini , S , Evangelisti , S and Maynau , D . 2008 . Chem. Phys. Lett. , 451 : 141
  • M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, 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, V. Bakken, 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, J. A. Pople, Gaussian 03, revision c.02 (Gaussian, Inc, Pittsburgh, PA, 2003)
  • Jorgensen , WL , Maxwell , DS and Tirado-Rives , J . 1996 . J. Am. Chem. Soc. , 117 : 11225
  • Ponder , JW . 2003 . TINKER: Software Tools for Molecular Design , 4.2 , Saint Louis : Washington University School of Medicine .
  • Ludwig , V , Coutinho , K and Canuto , S . 2007 . Phys. Chem. Chem. Phys. , 9 : 4907
  • Hetzer , G , Schütz , M , Stoll , H and Werner , H-J . 2000 . J. Chem. Phys. , 113 : 9443

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.