Kayi H, Clark T (2009)
Publication Type: Journal article
Publication year: 2009
Publisher: Springer Verlag (Germany)
Book Volume: 15
Pages Range: 1253--1269
Volume: 15
Issue: 10
Journal Issue: 10
DOI: 10.1007/s00894-009-0489-y
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.
APA:
Kayi, H., & Clark, T. (2009). AM1* parameters for vanadium and chromium. Journal of Molecular Modeling, 15(10), 1253--1269. https://doi.org/10.1007/s00894-009-0489-y
MLA:
Kayi, Hakan, and Timothy Clark. "AM1* parameters for vanadium and chromium." Journal of Molecular Modeling 15.10 (2009): 1253--1269.
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