AM1* parameters for manganese and iron

Kayi H, Clark T (2010)

Publication Type: Journal article

Publication year: 2010

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

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

Abstract

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.

Authors with CRIS profile

Timothy Clark Computer-Chemie-Centrum (CCC)

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

How to cite

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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