Kayi H, Clark T (2010)
Publication Type: Journal article
Publication year: 2010
Publisher: Springer Verlag (Germany)
Book Volume: 16
Pages Range: 1109--1126
Volume: 16
Issue: 6
Journal Issue: 6
DOI: 10.1007/s00894-009-0614-y
We report the parameterization of AM1* for the elements manganese and iron. 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, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, I and Au. The performance and typical errors of AM1* are discussed for Mn and Fe, and are compared with available NDDO Hamiltonians.
APA:
Kayi, H., & Clark, T. (2010). AM1* parameters for manganese and iron. Journal of Molecular Modeling, 16(6), 1109--1126. https://doi.org/10.1007/s00894-009-0614-y
MLA:
Kayi, Hakan, and Timothy Clark. "AM1* parameters for manganese and iron." Journal of Molecular Modeling 16.6 (2010): 1109--1126.
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