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 language | English |
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Pages (from-to) | 2585-2600 |
Number of pages | 16 |
Journal | Journal of Molecular Modeling |
Volume | 17 |
Issue number | 10 |
DOIs | |
Publication status | Published - Oct 2011 |