论文信息 - Comments on a comparison of AM1 with the recently developed PM3 method

Comments on a comparison of AM1 with the recently developed PM3 method

A reparameterized version (PM3) of AM1 has recently been reported and the results for several hundred molecules compared with those from AM1 itself. The comparison implied that PM3 represents a significant improvement over the earlier treatment. The apparently poor performance of AM1 is, however, due to the inclusion of “AM1 results” for elements (A1,P,S) for which AM1 parameters were unavailable. If these are omitted, PM3 is seen to be only marginally better than AM1. Since this conclusion refers only to a specific set of stable molecules, it is not clear whether even this small improvement will apply to other species or studies of reactions. It is in any case insufficient to justify the confusion caused by the release of the new treatment.

[1] Michael J. S. Dewar,et al. Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method , 1975 .

[2] M. Dewar,et al. Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .

[3] J. Stewart. Optimization of parameters for semiempirical methods I. Method , 1989 .

[4] J. Stewart. Optimization of parameters for semiempirical methods II. Applications , 1989 .

[5] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .