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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Kayi H,Clark Tdoi
10.1007/s00894-010-0940-0subject
Has Abstractpub_date
2011-10-01 00:00:00pages
2585-600issue
10eissn
1610-2940issn
0948-5023journal_volume
17pub_type
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