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AM1* parameters for manganese and iron

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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 languageEnglish
Pages (from-to)1109-26
Number of pages18
JournalJournal of Molecular Modeling
Volume16
Issue number6
DOIs
Publication statusPublished - 2010

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