AM1* parameters for manganese and iron.

Journal of Molecular Modeling
Hakan Kayi, Timothy Clark

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.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Sep 5, 2003·Journal of Molecular Modeling·Paul WingetTimothy Clark
Feb 24, 2004·Journal of Computational Chemistry·Paul Winget, Timothy Clark
Sep 1, 2005·Journal of Molecular Modeling·Paul Winget, Timothy Clark
Jun 16, 2007·Journal of Molecular Modeling·Hakan Kayi, Timothy Clark
Jul 17, 2008·Schizophrenia Bulletin·G K MurrayP B Jones
Dec 6, 2008·Journal of Molecular Modeling·Hakan Kayi, Timothy Clark
Mar 27, 2009·Journal of Molecular Modeling·Hakan Kayi, Timothy Clark
May 27, 2009·Journal of Molecular Modeling·Hakan Kayi, Timothy Clark
Nov 17, 2009·Journal of Molecular Modeling·Hakan Kayi

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Citations

Nov 17, 2009·Journal of Molecular Modeling·Hakan Kayi
Jan 14, 2011·Journal of Molecular Modeling·Hakan Kayi, Timothy Clark
Jan 4, 2017·Chemical Reviews·Pengfei Li, Kenneth M Merz
May 23, 2018·Journal of Chemical Theory and Computation·Yury MinenkovLuigi Cavallo
Aug 17, 2011·Journal of Chemical Information and Modeling·Markus MuehlbacherTimothy Clark

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