AM1*parameters for copper and zinc

被引：28

作者：

Kayi, Hakan ^{[1
]}

Clark, Timothy ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, D-91052 Erlangen, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2007年 / 13卷 / 09期

关键词：

AM1*; copper parameters; semiempirical MO-theory; zinc parameters;

D O I：

10.1007/s00894-007-0214-7

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.

引用

页码：965 / 979

页数：15

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