From owner-chemistry@ccl.net Wed Sep 12 05:43:00 2012
From: "Vera Cathrine vera.cathrine+/-yahoo.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: Bond ditance accuracy using B3LYP method
Message-Id: <-47575-120912054103-14257-wPFp0kz7Tk01Po4BTd6TEg+/-server.ccl.net>
X-Original-From: "Vera  Cathrine" <vera.cathrine[]yahoo.com>
Date: Wed, 12 Sep 2012 05:41:02 -0400


Sent to CCL by: "Vera  Cathrine" [vera.cathrine(!)yahoo.com]
Dear All,

I have obtained a bond distance for O-H in a molecular system using ONIOM (QM/MM) method inside G09. This O-H bond is inside my QM region. My QM level of calculation is B3LYP/6-31+G**. I like to how much is the accuracy of this method in estimation of bond length? How much is average error or uncertainty for bond distance in such calculation compared with Xray crystal structure, neutron diffraction or other experimental techniques?

Any reference is also greatly appreciated.

Best wishes,
Vera


From owner-chemistry@ccl.net Wed Sep 12 09:55:00 2012
From: "Giuseppe Mallia malliagiuseppe**googlemail.com" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: MSSC2012 - Ab initio Modelling in Solid State Chemistry - FINAL CALL
Message-Id: <-47576-120912095106-22473-up8sq4Sww+3xLge/1mgXww,server.ccl.net>
X-Original-From: "Giuseppe  Mallia" <malliagiuseppe(0)googlemail.com>
Date: Wed, 12 Sep 2012 09:51:03 -0400


Sent to CCL by: "Giuseppe  Mallia" [malliagiuseppe*o*googlemail.com]
Due to last minute cancellations,

very few places are available for attending MSSC2012.



Please contact  Mr Damian Jones by the end of tomorrow (Thursday 13/09/2012):

"Jones, DR (Damian)" <damian.jones-$-stfc.ac.uk>


~~~~~~~~~~~~~~~~~~~~~~~~
MSSC2012 - Ab initio Modelling in Solid State Chemistry

Discovering quantum-mechanical simulations with CRYSTAL

http://www.cse.scitech.ac.uk/events/MSSC2012

London (UK), September 17-21, 2012 
Directors: N.M. Harrison - G. Mallia

The week long school is designed for CRYSTAL users, 
PhD students, Post-Docs and researchers with interests in 
solid state chemistry, physics, materials science, surface 
science, catalysis, magnetism and nano-science. 
It will provide both an introduction to the capabilities 
of quantum mechanical simulation and to the practical 
use of CRYSTAL09 (http://www.crystal.unito.it/) 
and CRYSCOR (http://www.cryscor.unito.it). 


The programme is available on-line: 
http://www.cse.scitech.ac.uk/events/MSSC2012/programme.html


From owner-chemistry@ccl.net Wed Sep 12 14:17:00 2012
From: "R V solo rvsolo*o*gmail.com" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: how to calculate CDA using QMForge
Message-Id: <-47577-120912141517-10285-Uj266oTDbnzVBMa5T1DEyw=server.ccl.net>
X-Original-From: "R V solo" <rvsolo.=.gmail.com>
Date: Wed, 12 Sep 2012 14:15:16 -0400


Sent to CCL by: "R V solo" [rvsolo]*[gmail.com]
Dear CCLers,

             I would like to do Charge Decomposition Analysis (CDA)using QMForge and i am using G09. Can any one tell the procedure to do CDA? 
Looking forward for your answers...

yours 

rvsolo


From owner-chemistry@ccl.net Wed Sep 12 22:37:00 2012
From: "quantum chem qchem66++gmail.com" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: Basis set
Message-Id: <-47578-120912223615-4132-mj8JHQVcTn/Wa/0d9T2G6A(0)server.ccl.net>
X-Original-From: "quantum  chem" <qchem66 : gmail.com>
Date: Wed, 12 Sep 2012 22:36:13 -0400


Sent to CCL by: "quantum  chem" [qchem66!A!gmail.com]
Dear members,
               I would very much appreciate if anyone can let me know the 
exact/correct way of choosing a basis set for a DFT calculation.The system for 
study involves monomers/dimners of Ge/Se/As.
regards
thanks in advance to all
qc