aug-TZVP-GTH basis set for Ag, Au and Cu

Hanning Chen chenh... at gmail.com
Thu Dec 16 05:59:44 CET 2010


Dear CP2K users,

  Could someone please share the aug-TZVP-GTH basis sets for Ag, Au and Cu
with me?

  I found such basis sets for light atoms. e.g., H, O, C, N, in file
"cp2k/tests/QS/GTH_BASIS_SETS", but none for transition metals. Any
suggestions on how to build up those basis sets are particularly
appreciated.

  Thanks.

Hanning Chen
Department of Chemistry
Northwestern University
Evanston, IL 60208
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