AM1* parameters for vanadium and chromium

H. Kayi, Tim Clark

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)1253-1269
Number of pages17
JournalJournal of Molecular Modeling
Volume15
Issue number10
DOIs
Publication statusPublished - 2009

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