From owner-chemistry@ccl.net Fri Apr  3 07:17:01 2015
From: "shah masood ahmad shahmasood558===gmail.com" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: suitable basis set for hypervalent iodine compound
Message-Id: <-51214-150403064016-11115-HAZVQ2VCHim/sd8zC0TgPQ-*-server.ccl.net>
X-Original-From: "shah masood  ahmad" <shahmasood558(!)gmail.com>
Date: Fri, 3 Apr 2015 06:40:14 -0400


Sent to CCL by: "shah masood  ahmad" [shahmasood558===gmail.com]
Dear subscribers
My research is going on iodine base hypervalent compounds and want to see 
computational aspects  of this compounds at Gussion 09.Can any one help me 
to design proper basis set for such compounds in which atoms carrying 
hypervalency  like iodine etc.
I will be very thankful.


From owner-chemistry@ccl.net Fri Apr  3 12:24:00 2015
From: "Bradley Welch bwelch5-$-slu.edu" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: CBS potential energy curve question
Message-Id: <-51215-150403122331-7874-aH2zRFBrqiFkd9P2SSSQEg(0)server.ccl.net>
X-Original-From: "Bradley  Welch" <bwelch5:+:slu.edu>
Date: Fri, 3 Apr 2015 12:23:29 -0400


Sent to CCL by: "Bradley  Welch" [bwelch5(a)slu.edu]
Dear all, 

I computed a SCS-MP2/CBS (augtz->augqz) potential energy curve for a non-
covalent system. My question is this. Could I interpolate a minima (or fit 
a function to it) and compute a CCSD(T) energy for this minima (and then 
compare it to SCS-MP2/CBS) ? Or would I have to compute an entire 
CCSD(T)/CBS curve for the purposes of comparison?