AM1* parameters for manganese and iron

H. Kayi; Tim Clark

doi:10.1007/s00894-009-0614-y

AM1* parameters for manganese and iron

H. Kayi, Tim Clark

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1109-26
Number of pages	18
Journal	Journal of Molecular Modeling
Volume	16
Issue number	6
DOIs	https://doi.org/10.1007/s00894-009-0614-y
Publication status	Published - 2010

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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.",

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AB - 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.

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DO - 10.1007/s00894-009-0614-y

M3 - Article

SN - 1610-2940

VL - 16

SP - 1109

EP - 1126

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 6

ER -

AM1* parameters for manganese and iron

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