aug-TZVP-GTH basis set for Ag, Au and Cu
Hanning Chen
chenh... at gmail.com
Thu Dec 16 04:59:44 UTC 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20101215/2054a1d6/attachment.htm>
More information about the CP2K-user
mailing list