- AM1
AM1, or Austin Model 1, is a semi-empirical method for the quantum calculation of molecular electronic structure in
computational chemistry . It is based on the Neglect of Differential Diatomic Overlap integral approximation. Specifically, it is a generalization of the modified neglect of differential diatomic overlap approximation. Related methods are PM3 and the olderMINDO .AM1 was developed by Michael Dewar and co-workers and published in
1985 . AM1 is an attempt to improve theMNDO model by reducing the repulsion of atoms at close separation distances. The atomic core-atomic core terms in the MNDO equations were modified through the addition of off-center attractive and repulsiveGaussian functions.The complexity of the parameterization problem increased in AM1 as the number of parameters per atom increased from 7 in
MNDO to 13-16 per atom in AM1.The results of AM1 calculations are sometimes used as the starting points for parameterizations of forcefields in
molecular modelling .AM1 is implemented in the
MOPAC ,AMPAC ,GAUSSIAN ,GAMESS (US) ,PC GAMESS andGAMESS (UK) programs.An extension of AM1 is SemiChem Austin Model 1 (SAM1), which is implemented in the
AMPAC program and which explicitly treats d-orbitals.A model for the AM1 calculation of lanthanide complexes, called [http://www.sparkle.pro.br Sparkle/AM1] , was also introduced and is implemented in [http://openmopac.net/ MOPAC2007] .
AM1 has been recently reparameterized, leading to the new [http://www.rm1.sparkle.pro.br RM1] , or Recife Model 1, available in [http://openmopac.net/ MOPAC2007] , [http://www.wavefun.com/products/windows/Spartan06/win_spartan_cm1.html/ Spartan'06] , [http://www.hyper.com/ Hyperchem 8] , etc.
ee also
*
Semi-empirical quantum chemistry method sReferences
Dewar, M. J. S., Zoebisch, E. G., Healy, E. F. and Stewart, J. J. P., "Journal of the American Chemical Society", 107, 3902, (1985).
Dewar, M. J. S., Jie, C., Yu. J., "Tetrahedron", 49, 5003, (1993).
Freire, R. O., Rocha, G. B., Simas, A. M., "Inorganic Chemistry", "44", 3299 (2005).
Rocha, G. B., Freire, R. O., Simas, A. M., and Stewart J. J. P., "Journal of Computational Chemistry", "27", 1101 (2006).
Wikimedia Foundation. 2010.
