Computational Chemistry

22. Dahareng D, Dive G (2000) J Comp Chem 21:483


23. Crawford TD, Stanton JF, Allen WD, Schaefer HF (1997) J Chem Phys 107:10626


24. Crawford TD, Kraka E, Stanton JF, Cremer D (2001) J Chem Phys 114:10638


25. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
    pp 305–315


26. Roothaan CCJ (1951) Rev Mod Phys 23:69; Hall GG (1951) Proc R Soc (London) A205:541


27. Pilar FL (1990) Elementary quantum chemistry, 2nd edn. McGraw-Hill, New York,
    pp 288–299


28. Frequencies and zero point energies are discussed in Hehre WJ, Radom L, Schleyer PvR,
    Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York, section 6.3


29. GAUSSIAN 92, Revision F.4: Frisch MJ, Trucks GW, Head-Gordon M, Gill PMW, Wong
    MW, Foresman JB, Johnson BG, Schlegel HB, Robb MA, Repogle ES, Gomperts R, Andres
    JL, Raghavachari K, Binkley JS, Gonzales C, Martin RL, Fox DJ, Defrees DJ, Baker J,
    Stewart JJP, Pople JA (1992) Gaussian, Inc., Pittsburgh, PA


30. Porter GJ, Hill DR (1996) Interactive linear algebra: a laboratory course using Mathcad.
    Springer Verlag, New York


31. Cf. An advanced book: Szabo A, Ostlund NS (1989) Modern quantum chemistry. McGraw-
    Hill, New York, pp 152–171


32. Szabo A, Ostlund NS (1989) Modern quantum chemistry. McGraw-Hill, New York, Appen-
    dix A


33. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
    pp 494–498


34. (a) Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ. (b)
    Lowe JP (1993) Quantum chemistry, 2nd edn. Academic Press, New York. (c) Pilar FL
    (1990) Elementary quantum chemistry, 2nd edn. McGraw-Hill, New York. (d) An advanced
    book: Szabo A, Ostlund NS (1989) Modern quantum chemistry. McGraw-Hill, New York.
    (e) Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA. (f) Leach AR (2001) Molecular modelling, 2nd edn. Prentice
    Hall, Essex, England. (g) A useful reference is still: Hehre WJ, Radom L, Schleyer PvR,
    Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York. (h) An evaluation of
    the state and future of quantum chemical calculations, with the emphasis on ab initio
    methods: Head-Gordon M (1996) J Phys Chem 100:13213. (i) Jensen F (2007) Introduction
    to computational chemistry, 2nd edn. Wiley, Hoboken, NJ


35. Boys SF (1950) Proc R Soc (London) A200:542


36. As of mid-2009, the latest “full” revision (as distinct from more frequent revisions) of the
    Gaussian suite of programs was Gaussian 09. Gaussian is available for several operating
    systems; see Gaussian, Inc., http://www.gaussian.com, 340 Quinnipiac St., Bldg. 40,
    Wallingford, CT 06492, USA


37. Spartan is an integrated molecular mechanics, ab initio and semiempirical program with an
    outstanding input/output graphical interface that is available in UNIX workstation and PC
    versions: Wavefunction Inc., http://www.wavefun.com, 18401 Von Karman, Suite 370,
    Irvine CA 92715, USA.


38. Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods.
    Gaussian Inc., Pittsburgh, PA, pp 32–33


39. Hehre WJ (1995) Practical strategies for electronic structure calculations. Wavefunction,
    Inc., Irvine, CA


40. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory.
    Wiley, New York, pp 65–88


41. Simons J, Nichols J (1997) Quantum mechanics in chemistry. Oxford University Press,
    New York, pp 412–417


42. Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
    pp 490–493


43. Dewar MJS, Storch DM (1984) J Am Chem Soc 107:3898

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