AM1 and PM3 perform similarly and usually give quite good geometries, but less
satisfactory heats of formation and relative energies. A modification of AM1 called
SAM1 (semi-ab initio method 1), relatively little-used, is said to be an improvement
over AM1. AM1 and SAM1 represent work by the group of M. J. S. Dewar. PM3 is
a version of AM1, by J. J. P. Stewart, differing mainly in a more automatic approach
to parameterization. Recent extensions of AM1 (RM1) and PM3 (PM6) seem to
represent substantial improvements and are likely to be the standard general-
purpose semiempirical methods in the near future.
References....................................................................
- (a) Weinberg S (1992) Dreams of a final theory: the search for the fundamental laws of
nature. Pantheon Books, New York (b) Watson A (2000) Measuring the physical constants.
Science 287:1391 - Hartree DR (1928) Proc Cambridge Phil Soc 24:89, 111, 426
- Bolcer JD, Hermann RB (1994) The development of computational chemistry in the United
States. In: Lipkowitz KB, Boyd DB (eds.) Reviews in computational chemistry, vol 5. VCH,
New York, Chapter 1 - Ref 3, p 12
- Dewar MJS (1969) The molecular orbital theory of organic chemistry. McGraw-Hill, New
York, p 73 - Chapter 5 of this book, reference [329]
- Dewar MJS (1969) The molecular orbital theory of organic chemistry. McGraw-Hill, New
York, Chapter 3 - Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ,
Chapter 16 - Thiel W (1996). In: Prigogine I, Rice SA (eds) Adv Chem Phys, vol XCIII. Wiley, New York
- Pople JA, Beveridge DL (1970) Approximate molecular orbital theory. McGraw-Hill, New York
- Clark T (2000) J Mol Struct (Theochem) 530:1
- Pariser R, Parr RG (1953) J Chem Phys 21:466, 767.
- Pople JA (1953) Trans Faraday Soc 49:1475
- (a) Chemie in unserer Zeit (1993) 12:21–31; (b) Griffiths J (1986) Chemistry in Britain
22:997–1000 - Pople JA, Segal GA (1966) J Chem Phys 44:3289, and refs. therein
- Coffey P (1974) Int J Quantum Chem 8:263
- Ref. 7, pp 90–91
- Ref. 10, p 76
- (a) Pople JA, Beveridge DL, Dobosh PA (1967) J Chem Phys 47:2026; (b) Dixon RN (1967)
Mol Phys 12:83 - INDO/S: Kotzian M, R€osch N, Zerner MC (1992) Theor Chim Acta 81:201 (b) ZINDO/S is a
version of INDO/S with some modifications, plus the ability to handle transition metals. The
Z comes from the name of the late Professor Michael C. Zerner, whose group developed the
suite of (mostly semiempirical) programs called ZINDO, which includes ZINDO/S. ZINDO
is available from, e.g., Molecular Simulations Inc., San Diego, CA, and CAChe Scientific,
Beaverton, OR. INDO and ZINDO are available in some program suites, e.g. Gaussian [55] - Pople JA, Santry DP, Segal GA (1965) J Chem Phys 43(10; Pt. 2):S 129; Pople JA, Segal GA
(1965) J Chem Phys 43(10; Pt. 2):S 136, discussion, S 150; Pople JA, Segal GA (1966)
J Chem Phys 44:3289 - Boyd DB (1995). In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry,
vol 6. VCH, New York, Chapter 5
438 6 Semiempirical Calculations