[CP2K:4187] augmented basis sets and cholesky issues

Noam Bernstein no... at bollweevil.gdbg.org
Wed Nov 14 13:28:17 UTC 2012

Thanks Juerg - I appreciate the help. I'm trying to compare
with a published calculation that used some sort of augmented
basis (still trying to find out exactly which one), even though
my system is a molecule (with charged groups) in a solvent.  I'll
try turning off Cholesky and the alternative bases you suggested.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121114/3c010d00/attachment.htm>

More information about the CP2K-user mailing list