Winget Paul, Horn Anselm H C, Selçuki Cenk, Martin Bodo, Clark Timothy
Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
J Mol Model. 2003 Dec;9(6):408-14. doi: 10.1007/s00894-003-0156-7. Epub 2003 Sep 4.
An extension of the AM1 semiempirical molecular orbital technique, AM1*, is introduced. AM1* uses AM1 parameters and theory unchanged for the elements H, C, N, O and F. The elements P, S and Cl have been reparameterized using an additional set of d orbitals in the basis set and with two-center core-core parameters, rather than the Gaussian functions used to modify the core-core potential in AM1. Voityuk and Rösch's AM1(d) parameters have been adopted unchanged for AM1* with the exception that new core-core parameters are defined for Mo-P, Mo-S and Mo-Cl interactions. Thus, AM1* gives identical results to AM1 for compounds with only H, C, N, O, and F, AM1(d) for compounds containing Mo, H, C, N, O and F only, but differs for molybdenum compounds containing P, S or Cl. The performance and typical errors of AM1* are discussed.
介绍了AM1半经验分子轨道技术的扩展方法AM1*。AM1对氢、碳、氮、氧和氟元素使用与AM1相同的参数和理论。磷、硫和氯元素在基组中使用额外的一组d轨道并采用双中心核-核参数进行了重新参数化，而不是像AM1中用于修改核-核势的高斯函数。除了为钼-磷、钼-硫和钼-氯相互作用定义了新的核-核参数外，AM1采用了沃伊图克和罗施的AM1(d)参数且保持不变。因此，对于仅含有氢、碳、氮、氧和氟的化合物，AM1给出的结果与AM1相同；对于仅含有钼、氢、碳、氮、氧和氟的化合物，AM1给出的结果与AM1(d)相同，但对于含有磷、硫或氯的钼化合物，AM1的结果有所不同。文中还讨论了AM1的性能和典型误差。
