[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.
Noam
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