Computational Chemistry

(Steven Felgate) #1
of RI-MP2 are extolled in: Jurecˇka P, Nachtigall P, Hobza P (2001) Phys Chem Chem Phys
3:4578


  1. (a) A superb brief introduction to CI is given in Levine IN (2000) Quantum chemistry, 5th
    edn. Prentice Hall, Engelwood Cliffs, NJ, pp 444–451, 557–562; see too pp 568–573. (b) A
    comprehensive review of the development of CI: Shavitt I (1998) Mol Phys 94:3. (c) See also
    Lowe JP (1993) Quantum chemistry, 2nd edn. Academic Press, New York, pp 363–369;
    Pilar FL (1990) Elementary quantum chemistry, 2nd edn. McGraw-Hill, New York, pp
    388–393; Szabo A, Ostlund NS (1989) Modern quantum chemistry. McGraw-Hill, New
    York, chapter 4; Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular
    orbital theory. Wiley, New York, pp 29–38

  2. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ, p 296

  3. Ben-Amor N, Evangelisti S, Maynau D, Rossi EPS (1998) Chem Phys Lett 288:348

  4. Woodward RB, Hoffmann R (1970) The conservation of orbital symmetry. Academic Press,
    New York, chapter 6

  5. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, pp 228–236 shows how to do CASSCF calculations. For
    CASSCF calculations on the Diels-Alder reaction, see Li Y, Houk KN (1993) J Am Chem
    Soc 115:7478

  6. (a) Karlstrom G, Lindh R, Malmqvist P-A ̊, Roos BO, Ryde U, Veryazov V, Widmark P-O,
    Cossi M, Schimmelpfennig B, Neogrady P, Seijo L (2003) Comput Mater Sci 28:222. (b)
    Anderssson K, Malmqvist P-A ̊, Roos BO (1992) J Chem Phys 96:1218

  7. Szabo A, Ostlund NS (1989) Modern quantum chemistry. McGraw-Hill, New York,
    Chapter 6

  8. A paper boldly titled “Quadratic CI versus Coupled-Cluster theory... “: Hrusak J, Ten-no S,
    Iwata S (1997) J Chem Phys 106:7185

  9. Alberts IL, Handy NC (1988) J Chem Phys 89:2107

  10. The water dimer has been extensively studied, theoretically and experimentally: (a)
    Schuetz M, Brdarski S, Widmark P-O, Lindh R, Karlstr€om G (1997) J Chem Phys
    107:4597; these report an interaction energy of#20.7 kJ mol#^1 (#4.94 kcal mol#^1 ), and
    give a method of implementing the counterpoise correction with modest basis sets. (b)
    Halkier A, Koch H, Jorgensen P, Christiansen O, Nielsen MB, Halgaker T (1997) Theor
    Chem Acc 97:150; these report an interaction energy of#20.9 kJ mol#^1 (#5.0 kcal mol#^1 ).
    (c) Feyereisen MW, Feller D, Dixon DA (1996) J Phys Chem 100:2993; these workers “best
    estimate” of binding electronic energy is#20.9 kJ mol#^1 (#5.0 kcal mol#^1 ). (d) A general
    review of the hydrogen bond: Gordon MS, Jensen JH (1996) Acc Chem Res 29:536

  11. For discussions of BSSE and the counterpoise method see: (a) Clark T (1985) A handbook of
    computational chemistry. Wiley, New York, pp 289–301. (b) Martin JM (1998) In: Irikura
    KK, Frurip DJ (eds) Computational thermochemistry. American Chemical Society,
    Washington, D.C., p 223. (c) References [104] give leading references to BSSE and [104
    (a)] describes a method for bringing the counterpoise correction closer to the basis set limit.
    (d) Methods designed to be free of BSSE: Halasz GJ, Vibok A, Mayer I (1999) J Comput
    Chem 20:274. (e) van Duijneveldt FB, van Duijneveldt-van de Rijdt JGCM, van Lenthe JH
    (1994) Chem Rev 94:1873

  12. Thompson MGK, Lewars EG, Parnis JM (2005) J Phys Chem A 109:9499

  13. Xu X, Goddard WA (2004) J Phys Chem A 108:2313

  14. Garza J, Ramı ́rez J-Z, Vargas R (2005) J Phys Chem A 109:643

  15. (a) Boyd DB (2007) In: Lipkowitz KB, Cundari TR (eds) Reviews in computational
    chemistry, vol 23. Wiley, Hoboken, chapter 7. (b) Mannhold R, Kubinyi H, Folkers G
    (eds) (2005) Chemoinformatics in drug discovery. VCH, New York. (c) H€oltje H-Dand,
    Folkers G (1997) Molecular modelling. VCH, New York. (d) Tropsha A, Bowen JP (1997)
    In: Zielinski TJ, Swift ML (eds) Using computers in chemistry and chemical education.
    American Chemical Society, Washington D.C., chapter 17. (e) Balbes LM, Mascarella SW,
    Boyd DB (1994) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol


References 379

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