| Literature DB >> 19322594 |
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.Entities:
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Year: 2009 PMID： 19322594 DOI： 10.1007/s00894-009-0489-y
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810