Journal of Molecular Modeling

, Volume 15, Issue 10, pp 1253–1269 | Cite as

AM1* parameters for vanadium and chromium

Original Paper

Abstract

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for V and Cr and compared with available NDDO Hamiltonians.

Keywords

AM1* Chromium parameters Semiempirical MO-theory Vanadium parameters 

Supplementary material

894_2009_489_MOESM1_ESM.doc (678 kb)
ESM 1(DOC 678 KB)

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  1. 1.Computer-Chemie-Centrum and Interdisciplinary Center for Molecular MaterialsFriedrich-Alexander-Universität Erlangen-NürnbergErlangenGermany

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