(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. (j) Dewar MJS (1969) The
molecular orbital theory of organic chemistry. McGraw-Hill, New York. 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 semi-
empirical theory. (k) Young D (2001) Computational chemistry. A practical guide for
applying techniques to real world problems. Wiley, New York. (l) Cramer CJ (2004)
Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK- Dewar contests the origin of the term with an amusing anecdote: Dewar MJS (1992) In:
Seeman JI (ed) Profiles, pathways and dreams. American Chemical Society, Washington,
D.C., p 129 - Hartree DR (1928) Proc Camb Phil Soc 24:89
- (a) The relativistic one-electron Schr€odinger equation is called the Dirac equation. It can be
used with the Hartree–Fock approach to do Dirac–Fock (Dirac–Hartree–Fock) calculations;
see Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ, pp
602–604. (b) For a brief discussion of spin-orbit interaction see Levine IN (2000) Quantum
chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ, loc. cit. - (a) The many-body problem in chemistry has been reviewed: Twe DP, Klopper W, Helgaker T
(2007) J Comp Chem 28:1307. (b) See too Diacu F (1996) Mathematical Intelligencer 18:66 - Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
pp 376–396 - Lowe JP (1993) Quantum chemistry, 2nd edn. Academic Press, New York, pp 129–131
- (a) Slater JC(1930) Phys Rev 35:210. (b) Fock V (1930) Z Physik 61:126
- Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
pp 187–189 - Although it is sometimes convenient to speak of electrons as belonging to a particular atomic
or molecular orbital, and although they sometimes behave as if they were localized, no
electron is really confined to a single orbital, and in a sense all the electrons in a molecule are
delocalized; see Dewar MJS (1969) The molecular orbital theory of organic chemistry.
McGraw-Hill, New York, pp 139–143 - Pilar FL (1990) Elementary quantum chemistry, 2nd edn. McGraw-Hill, New York, p 200
- Pople JA, Beveridge DL (1970) Approximate molecular orbital theory. McGraw-Hill,
New York, chapters 1 and 2 - Lowe JP (1993) Quantum chemistry, 2nd edn. Academic Press, New York, Appendix 7
- Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ,
pp 284–285 - Dewar MJS (1969) The molecular orbital theory of organic chemistry. McGraw-Hill,
New York, chapter 2 - Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ, p 474
- Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Engelwood Cliffs, NJ, chapter
8 - (a) See e.g. Perrin CL (1970) Mathematics for chemists. Wiley-Interscience, New York,
pp 39–41. (b) A caveat on the use of Lagrangian multipliers: Goedecke GH (1966) Am
J Phys 34:571 - Lowe JP (1993) Quantum chemistry, 2nd edn. Academic Press, New York, pp 354–355
- Dewar MJS (1969) The molecular orbital theory of organic chemistry. McGraw-Hill,
New York, p 35 - Seeger R, Pople JA (1977) J Chem Phys 66:3045
374 5 Ab initio Calculations