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References

  1. General discussions of and references to ab initio calculations are found in: (a) I. N. Levine, “Quantum Chemistry,” 4th edn, Prentice Hall, Engelwood Cliffs, New Jersey, 2000. (b) J. P. Lowe, “Quantum Chemistry,” 2nd edn, Academic Press, New York, 1993. (c) F. L. Pilar, “Elementary Quantum Chemistry,” 2nd edn, McGraw-Hill, New York, 1990. (d) An advanced book: A. Szabo and N. S. Ostlund, “Modern Quantum Chemistry,” McGraw-Hill, New York, 1989. (e) J. B. Foresman and Æ. Frisch, “Exploring Chemistry with Electronic Structure Methods,” Gaussian Inc., Pittsburgh, PA, 1996. (f) A. R. Leach, “Molecular Modelling,” Longman, Essex, England, 1996. (g) An important reference is still: W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, “Ab Initio Molecular Orbital Theory,” Wiley, New York, 1986. (h) A recent evaluation of the state and future of quantum chemical calculations, with the emphasis on ab initio methods: M. Head-Gordon, J. Phys. Chem., 1996, 100, 13213. (i) F. Jensen, “Introduction to Computational Chemistry,” Wiley, New York, 1999. (j) M. J. S. Dewar, “The Molecular Orbital Theory of Organic Chemistry,” McGraw-Hill, New York, 1969. This book contains many trenchant comments by one of the major contributors to computational chemistry; begins with basic quantum mechanics and ab initio theory, although it later stresses semiempirical theory, (k) D. Young, “Computational Chemistry. A Practical Guide for Applying Techniques to Real World Problems,” Wiley, New York, 2001. (1) C. J. Cramer, “Essentials of Computational Chemistry,” Wiley, New York, 2002.

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(2004). Ab initio Calculations. In: Computational Chemistry. Springer, Boston, MA. https://doi.org/10.1007/0-306-48391-2_5

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