From owner-chemistry@ccl.net Tue Jan  1 08:33:01 2013
From: "Jan Jensen jhjensen+*+chem.ku.dk" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Computational chemistry Highlights: December issue
Message-Id: <-48035-130101054549-3162-o5vfedh6z2bC6NMgTYB+vQ%%server.ccl.net>
X-Original-From: "Jan  Jensen" <jhjensen:_:chem.ku.dk>
Date: Tue, 1 Jan 2013 05:45:48 -0500


Sent to CCL by: "Jan  Jensen" [jhjensen:chem.ku.dk]
The December issue of Computational Chemistry Highlights is out.
http://www.compchemhighlights.org/2012_12_01_archive.html

CCH is an overlay journal that identifies the most important papers in computational and theoretical 
chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free 
resource run by scientists for scientists.

Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan 
Jensen:

Popular Highlights of 2012
http://www.compchemhighlights.org/2012/12/popular-highlights-of-2012.html

Characterization of the t-Butyl Radical and Its Elusive Anion
http://www.compchemhighlights.org/2012/12/characterization-of-t-butyl-radical-and.html

Basis Set Recommendations for DFT Calculations of Gas Phase Optical Rotation at Different 
Wavelengths
http://www.compchemhighlights.org/2012/12/basis-set-recommendations-for-dft.html

Calculation of Host-Guest Binding Affinities Using a Quantum Mechanical Energy Model
http://www.compchemhighlights.org/2012/12/calculation-of-host-guest-binding.html

The Correct Structure of AquatolideExperimental Verification of a Theoretically-Predicted 
Structural Revision
http://www.compchemhighlights.org/2012/12/the-correct-structure-of.html

Interested in more? There are many ways to subscribe to CCH updates.
http://www.compchemhighlights.org/p/get-cch-updates.html


From owner-chemistry@ccl.net Tue Jan  1 22:34:00 2013
From: "Eli LAM elizabeth.shlam() gmail.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: Eqsolv in G09 clarification
Message-Id: <-48036-130101223306-20533-pXn/U8kCPHb06EGaeoAIZg]![server.ccl.net>
X-Original-From: "Eli  LAM" <elizabeth.shlam!A!gmail.com>
Date: Tue, 1 Jan 2013 22:33:05 -0500


Sent to CCL by: "Eli  LAM" [elizabeth.shlam * gmail.com]
Dear CCLers,

I would like to clarify the use of Eqsolv in G09 TD calculations.  I have 
learnt that it performs equilibrium PCM solvation.  Does it mean that if TDDFT 
is performed at a relaxed excited state geometry, Eqsolv should be included? 
What are the differences between NonEqsolv and Eqsolv for TDDFT performed at 
ground state?

Thank you very much!
Best regards,
Eli