From owner-chemistry@ccl.net Wed Apr 30 05:29:00 2014
From: "Renier Dreyer renier.dreyer**crunchyard.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: Direct scripting and FTP access to CrunchYard
Message-Id: <-49965-140430052701-6810-nC8RKYtx9ICNXlACTCtozA ~~ server.ccl.net>
X-Original-From: "Renier  Dreyer" <renier.dreyer%crunchyard.com>
Date: Wed, 30 Apr 2014 05:26:53 -0400


Sent to CCL by: "Renier  Dreyer" [renier.dreyer,+,crunchyard.com]
CrunchYard is pleased to announce direct scripting and FTP access for advanced users.

This new service allows advanced users to interact dynamically with CrunchYard in conjunction with our easy to use web portal. Parameter variations across simulations can be scripted in your own code and submitted to CrunchYard in real time.

In additional, all FTP and scripting activity is mirrored on users personal CrunchYard profile.

FTP and scripting access is free and granted on a request basis.
The new service applies to all codes on CrunchYard, such as:

CP2K
NWCHEM
GAMESS
GROMACS
LAMMPS

Other licensed codes are available on request (such as CPMD etc.)

For more information go to www.crunchyard.com
Or contact Dr. Renier Dreyer at renier.dreyer,crunchyard.com


From owner-chemistry@ccl.net Wed Apr 30 10:45:00 2014
From: "Bradley Welch bwelch5+/-slu.edu" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: halogen-radialene interaction?
Message-Id: <-49966-140430104420-15048-/v+xx9bGiZCspVRx/QjS1g*|*server.ccl.net>
X-Original-From: "Bradley   Welch" <bwelch5#slu.edu>
Date: Wed, 30 Apr 2014 10:44:19 -0400


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


I've computed the delta E of some halogen 5-radialene complexes. Right now I've 
only considered the geometry where the halogen is interacting with the middle 
of the 5-radialene ring. My question relates to the nature of the interaction 
between the halogen and ring. What would you call the interaction between an 
anion and a electronically withdrawn non-aromatic ring?