[molpro-user] Where have the cc-pwCVXZ basis sets gone?
Benj FitzPatrick
benjfitz at uchicago.edu
Sat May 26 20:17:52 BST 2007
Hello,
I was hoping to use the cc-pwCVXZ and aug-cc-pwCVXZ basis sets for zero core
electron CCSD(T) calculations. According to some old release notes these were
included starting with 2002.9, but I can't find them in 2002.10, 2006.1, or in
the website's basis set library.
I did a short search (google and scifinder) to see papers that mentioned them
(hoping to find some saying why they might not be favored), but I didn't come up
with much past the original work by Dunning and Peterson.
I found the cc-pwCVXZ basis sets on the pnl basis set order form, but not the
augmented one. My question is, are these available in MOLPRO and I'm just not
calling them correctly (basis=cc-pwcvdz;) or do I have to get them from another
source?
Thanks,
Benj FitzPatrick
University of Chicago
link to changelog:
http://www.molpro.net/info/molpro2006.1//doc/README_2002.9
More information about the Molpro-user
mailing list