CCL:G: RI-MP2 fittingbasis set
- From: "Jonas Baltrusaitis"
<jasius_1##yahoo.com>
- Subject: CCL:G: RI-MP2 fittingbasis set
- Date: Sun, 15 Feb 2009 22:13:38 -0500
Sent to CCL by: "Jonas Baltrusaitis" [jasius_1 _ yahoo.com]
Hi,
I want to use NWChem RI-MP2 for organometallic cluster geometry
optimisation+frequency calculation (in comparison with some DFT functionals),
since my structures depend heavily on weak interactions. However (unless one
uses Turbomole based programs), the fitting basis sets are very limited (not
only in NWChem). I would need something that goes up to Xe, hence transition
metals involved. I am using gaussian basis sets, such as 6-311G* in combination
with pseudopotentials, such as LANL2DZ. I never quite found a good fitting basis
set for RI-MP2 anywhere for these basis sets. Of course, I could download those
from Turbomole website, but aren't those "optimized" for slater basis
sets?
What is a good fitting basis set, for that matter? If I found any in the
literature, how can I test with my method and primary basis set to evaluate if
it's "good" fit? Howdo I define or quantify this goodness of fit?
thanks
Jonas Baltrusaitis
University of Iowa