Anharmonic force fields and thermodynamic functions using density functional theory

References

• Dressler , S and Thiel , W . 1997 . Chem. Phys. Lett. , 273 : 71
   Web of Science ®Google Scholar
• Hassanzedeh , P and Irikura , KK . 1998 . J. comp. Chem. , 19 : 1315
   Web of Science ®Google Scholar
• Sinnokrot , MO and Sherrill , CD . 2001 . J. chem. Phys. , 115 : 2439
   Web of Science ®Google Scholar
• Rosenstock , M , Rosmus , P , Reinsch , EA , Treutler , O , Carter , S and Handy , NC . 1998 . Molec. Phys. , 93 : 853
   Web of Science ®Google Scholar
• Miani , A , Cane , E , Palmieri , P , Trombetti , A and Handy , NC . 2000 . J. chem. Phys. , 112 : 248
   Web of Science ®Google Scholar
• Baraille , I , Larrieau , C , Dargelos , A and Chaillet , M . 2001 . Chem. Phys. , 271 : 91
   Web of Science ®Google Scholar
• Burcl , R , Handy , NC and Carter , S . 2003 . Spectrochim. Acta A , 59 : 1881
   Web of Science ®Google Scholar
• Caligiana , A , Aquilanti , V , Burcl , R , Handy , NC and Tew , DP . 2003 . Chem. Phys. Lett. , 369 : 335
   Web of Science ®Google Scholar
• Neugebauer , J and Hess , BA . 2003 . J. chem. Phys. , 118 : 7215
   Web of Science ®Google Scholar
• Becke , AD . 1993 . J. chem. Phys. , 98 : 5648
   Web of Science ®Google Scholar
• Perdew , JP . 1986 . Phys. Rev. B , 33 : 8822
   PubMed Web of Science ®Google Scholar
• Barone , V . 2004 . J. chem. Phys. , 120 : 3059
   PubMed Web of Science ®Google Scholar
• Boese , AD and Martin , JML . 2004 . J. phys. Chem. A , 108 : 3085
   Web of Science ®Google Scholar
• Barone , V . 2004 . J. phys. Chem. A , 108 : 4146
   Web of Science ®Google Scholar
• Parthiban , S and Martin , JML . 2001 . J. chem. Phys. , 115 : 2051
   Web of Science ®Google Scholar
• Martin , JML and De Oliveira , G . 1999 . J. chem. Phys. , 111 : 1843
   Web of Science ®Google Scholar
• Boese , AD , Oren , M , Atasoylu , O , Martin , JML , Kallay , M and Gauss , J . 2004 . J. chem. Phys. , 120 : 4129
   PubMed Web of Science ®Google Scholar
• For a review, see Klopper W R12 Methods, Gaussian Geminals. Modern Methods and Algorithms of Quantum Chemistry 2nd edition, J. Grotendorst(Ed.) pp. 181–229 John von Neumann Institute for Computing Jülich Germany 2000 Available online at: http://www.fz-juelich.de/nic-series/Volume3/klopper.pdf
   Google Scholar
• Martin JML François JP Gijbels R J. chem. Phys. 96 7633 1992 J.M.L. Martin. CCSD(T)/PVQZ calculations
   Web of Science ®Google Scholar
• Demaison , J , Margules , L , Martin , JML and Boggs , JE . 2002 . Phys. Chem. chem. Phys. , 4 : 3282
   Web of Science ®Google Scholar
• Mills IM Molecular Spectroscopy: Modern Research 1 K. Narahari Rao, C.W. Mathews (Eds) pp. 115–140 Academic Press New York 1972
   Google Scholar
• Clabo , DA Jr , Allen , WD , Remington , RB , Yamaguchi , Y and Schaefer , HF III . 1988 . Chem. Phys. , 123 : 187
   Web of Science ®Google Scholar
• Allen , WD , Yamaguchi , Y , Csaszar , AG , Clabo , DA , Remington , RB and Schaefer , HF III . 1990 . Chem. Phys. , 145 : 427
   Web of Science ®Google Scholar
• Schneider , W and Thiel , W . 1989 . Chem. Phys. Lett. , 157 : 367
   Web of Science ®Google Scholar
• Hoy , AR , Mills , IM and Strey , G . 1972 . Molec. Phys. , 24 : 1265
   Web of Science ®Google Scholar
• Martin JML Parthiban S Quantum Mechanical Prediction of Thermochemical Data J. Cioslowski (Ed.), Chapter 2 Kluwer Academic Dordrecht 2001
   Google Scholar
• Wright , NJ and Gerber , RB . 2000 . J. chem. Phys. , 112 : 2598
   Web of Science ®Google Scholar
• Wright , NJ , Gerber , RB and Tozer , DJ . 2000 . Chem. Phys. Lett. , 324 : 206
   Web of Science ®Google Scholar
• Chaban , GM and Gerber , RB . 2001 . J. chem. Phys. , 115 : 1340
   Web of Science ®Google Scholar
• Chaban , GM and Gerber , RB . 2002 . Spectrochim. Acta A , 58 : 887
   Web of Science ®Google Scholar
• Yagi , K , Hirao , K , Taketsugu , T , Schmidt , MW and Gordon , MS . 2004 . J. chem. Phys. , 121 : 1383
   PubMed Web of Science ®Google Scholar
• Christiansen , O . 2004 . J. chem. Phys. , 120 : 2140, 2149
   Google Scholar
• Frisch MJ Trucks GW Schlegel HB Scuseria GE Robb MA Cheeseman JR Zakrzewski VG Montgomery JA Jr Stratmann RE Burant JC Dapprich S Millam JM Daniels AD Kudin KN Strain MC Farkas O Tomasi J Barone V Cossi M Cammi R Mennucci B Pomelli C Adamo C Clifford S Ochterski J Petersson GA Ayala PY Cui Q Morokuma K Malick DK Rabuckm AD Raghavachari K Foresman JB Cioslowski J Ortiz JV Baboul AG Stefanov BB Liu G Liashenko A Piskorz P Komaromi I Gomperts R Martin RL Fox DJ Keith T Al-Laham MA Peng CY Nanayakkara A Gonzalez C Challacombe M Gill PMW Johnson B Chen W Wong MW Andres JL Gonzalez C Head-Gordon M Replogle ES Pople JA Gaussian 98, Revision A.7 Gaussian, Inc. Pittsburgh PA 1998
   Google Scholar
• The Cambridge Analytic Derivatives Package (Cadpac)Issue 6.5 Cambridge 1998 Developed by R.D. Amos with contributions from I.L. Alberts, J.S. Andrews, S.M. Colwell, N.C. Handy, D. Jayatikala, P.J. Knowles, R. Kobayashi, K.E. Laidig, G. Laming, A.M. Lee, P.E. Maslen, C.W. Murray, P. Palmieri, J.E. Rice, E.D. Simandiras, A.J. Stone, M.-D. Su, D.J. Tozer
   Google Scholar
• Gaw JF Willets A Green WH Handy NC Advances in Molecular Vibration and Collision Dynamics J.M. Bowman (Ed.) JAI Press Greenwich CT 1990
   Google Scholar
• Martin JML POLYAD: a vibrational perturbation theory program including arbitrary resonance matrices Weizmann Institute of Science Rehovot 1997
   Google Scholar
• McBride BJ Gordon S PAC99, Properties and Coefficients code, NASA Reference Publication RP-1271 NASA Lewis/Glenn Research Center Cleveland OH 1992
   Google Scholar
• Martin , JML , Lee , TJ and Taylor , PR . 1998 . J. chem. Phys. , 108 : 676
   Web of Science ®Google Scholar
• Martin , JML , Lee , TJ , Taylor , PR and François , JP . 1995 . J. chem. Phys. , 103 : 2589
   Web of Science ®Google Scholar
• Martin , JML and Taylor , PR . 1996 . Chem. Phys. Lett. , 248 : 336
   Web of Science ®Google Scholar
• de Oliveira , G , Martin , JML , Silwal , IKC and Liebman , JF . 2001 . J. comp. Chem. , 22 : 1297
   Web of Science ®Google Scholar
• Martin JML CCSD(T)/A’QZ calculations
   Google Scholar
• Lee , TJ , Martin , JML and Taylor , PR . 1995 . J. chem. Phys. , 102 : 254
   Web of Science ®Google Scholar
• Martin , JML , Lee , TJ and Taylor , PR . 1993 . J. molec. Spectosc. , 160 : 105
   Web of Science ®Google Scholar
• Martin JML CCSD(T)/PVQZ calculations
   Google Scholar
• Martin JML CCSD(T)/PVQZ calculations
   Google Scholar
• Martin , JML , François , JP and Gijbels , R . 1995 . J. molec. Spectrosc. , 169 : 445
   Web of Science ®Google Scholar
• Martin , JML and Taylor , PR . 1993 . Chem. Phys. Lett. , 205 : 535
   Web of Science ®Google Scholar
• Martin , JML , François , JP and Gijbels , R . 1992 . J. chem. Phys. , 97 : 3530
   Web of Science ®Google Scholar
• Wang , D , Shi , Q and Zhu , Q-S . 2000 . J. chem. Phys. , 112 : 9624
   Web of Science ®Google Scholar
• Wang , X-G , Sibert , EL III and Martin , JML . 2000 . J. chem. Phys. , 112 : 1353
   Web of Science ®Google Scholar
• Martin , JML , Baldridge , KK and Lee , TJ . 1999 . Molec. Phys. , 97 : 945
   Web of Science ®Google Scholar
• Martin , JML . 1998 . J. chem. Phys. , 108 : 2791
   Web of Science ®Google Scholar
• Boese , AD and Handy , NC . 2001 . J. chem. Phys. , 114 : 5497
   Web of Science ®Google Scholar
• Murray , CW , Handy , NC and Laming , GJ . 1993 . Molec. Phys. , 78 : 997
   Web of Science ®Google Scholar
• Lebedev , VI and Vychisl , Zh. 1975 . Mat. Mat. Fiz. , 15 : 48
   Google Scholar
• Lebedev , VI and Vychisl , Zh. 1976 . Mat. Mat. Fiz. , 16 : 293
   Google Scholar
• Lebedev , VI . 1977 . Sibirsk. Mat. Zh. , 18 : 132
   Google Scholar
• Lebedev , VI and Skorokhodov , AL . 1992 . Russian Acad. Sci. Dokl. Math. , 45 : 587
   Google Scholar
• Stratmann , RE , Scuseria , GE and Frisch , MJ . 1996 . Chem. Phys. Lett. , 257 : 213
   Web of Science ®Google Scholar
• Dunning , TH . 1989 . J. chem. Phys. , 90 : 1007
   Web of Science ®Google Scholar
• Kendall , RA , Dunning , TH and Harrison , RJ . 1992 . J. chem. Phys. , 96 : 6796
   Web of Science ®Google Scholar
• Wilson , AK , Peterson , KA and Dunning , TH Jr . 2001 . J. chem. Phys. , 114 : 9244
   Web of Science ®Google Scholar
• Dunning , TH . 1971 . J. chem. Phys. , 55 : 716
   Web of Science ®Google Scholar
• Dunning TH Jr Hay PJ Modern Theoretical Chemistry 3 H.F. Schaefer III (Ed.) p. 1 Plenum New York 1976
   Google Scholar
• Hamprecht , FA , Cohen , AJ , Tozer , DJ and Handy , NC . 1998 . J. chem. Phys. , 109 : 6264
   Web of Science ®Google Scholar
• Frisch MJ Trucks GW Schlegel HB Scuseria GE Robb MA Cheeseman JR Montgomery JA Jr 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 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 Gaussian 03, Revision B.02 Gaussian, Inc. Pittsburgh, PA 2003
   Google Scholar
• see equation (13) of http://www.gaussian.com/g_whitepap/vib.htm
   Google Scholar
• Ralston A Rabinowitz P A First Course in Numerical Analysis Section 4.2, 2nd edition Dover, New York 2001
   Google Scholar
• Becke AD Phys. Rev. A 38 3098 1988 C. Lee, W. Yang, R.G. Parr Phys. Rev. B 37 785 1988
   PubMed Web of Science ®Google Scholar
• Perdew , JP , Burke , K and Ernzerhof , M . 1996 . Phys. Rev. Lett. , 77 : 3865
   PubMed Web of Science ®Google Scholar
• Wilson , PJ , Bradley , TJ and Tozer , DJ . 2001 . J. chem. Phys. , 115 : 9233
   Web of Science ®Google Scholar
• Adamo , C and Barone , V . 1998 . Chem. Phys. Lett. , 298 : 113
   Web of Science ®Google Scholar
• Boese , AD , Martin , JML and Handy , NC . 2003 . J. chem. Phys. , 119 : 3005
   Web of Science ®Google Scholar
• Boese , AD and Martin , JML . 2004 . J. chem. Phys. , 121 : 3405
   PubMed Web of Science ®Google Scholar
• Boese , AD and Handy , NC . 2002 . J. chem. Phys. , 116 : 9559
   Web of Science ®Google Scholar
• Paraphrasing T.S. Eliot's Murder in a Cathedral: “The last temptation is the greatest treason/To get the right answer for the wrong reason”
   Google Scholar