AM1* parameters for palladium and silver

H. Kayi, Tim Clark

Research output: Contribution to journalArticlepeer-review

Abstract

We report the parameterization of AM1* for the elements palladium and silver. 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, Pd, Ag, I and Au. The performance and typical errors of AM1* are discussed for Pd and Ag and compared with the PM6 Hamiltonian.
Original languageEnglish
Pages (from-to)2585-2600
Number of pages16
JournalJournal of Molecular Modeling
Volume17
Issue number10
DOIs
Publication statusPublished - Oct 2011

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