From owner-chemistry@ccl.net Tue Mar 26 03:10:00 2013
From: "Mikael Johansson mikael.johansson-x-iki.fi" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL:G: ghost atoms with charge plus three
Message-Id: <-48472-130326030637-16124-MbJrsGFgjxPaFZAWhNP/6w[#]server.ccl.net>
X-Original-From: Mikael Johansson <mikael.johansson|a|iki.fi>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
Date: Tue, 26 Mar 2013 09:06:15 +0200 (EET)
MIME-Version: 1.0


Sent to CCL by: Mikael Johansson [mikael.johansson() iki.fi]

Hello Walter,

With a charge, the ghost atoms are not ghost atoms anymore, but rather 
point charges, which will affect the electronic structure. So what you 
probably want, in lieu of proper counter ions, is to have a look at how to 
define point charges.

Depending on your level of theory and how your program handles them, you 
might need some extra trickery as well. For a DFT calculation, the 
definition of the numerical grid around the point charges can be 
ambiguous. But worry about that only if there seems to be a need :-)

Have a nice day,
     Mikael J.
     http://www.iki.fi/~mpjohans/


On Mon, 25 Mar 2013, Walter Ca on walter.canon * usach.cl wrote:

> Sent to CCL by: "Walter  Ca  on" [walter.canon{}usach.cl]
> Dear CCl users,
> I have a molecule with high negative charge (-12).
> I known that with gaussian it is possible to add ghost atoms so the 
> electronic structure of the molecule is not affected.
> So my question is, how are added this ghost atoms? and if it possible to 
> put a +3 charge?
> thanks in advances
> Walter


From owner-chemistry@ccl.net Tue Mar 26 12:48:01 2013
From: "Heather A. Carlson carlsonh],[umich.edu" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Phase 1 of 2013 CSAR Exercise is now open!!
Message-Id: <-48473-130326123952-3373-39vPaIrKn2gwGd/PMiIYvw^server.ccl.net>
X-Original-From: "Heather A. Carlson" <carlsonh]*[umich.edu>
Date: Tue, 26 Mar 2013 12:39:51 -0400


Sent to CCL by: "Heather A. Carlson" [carlsonh%%umich.edu]
Phase 1: Protein design  Over one dozen proteins were designed to bind a steroid. Can you determine which were successful?

(timeframe: 1 month and ends on 26 April 2013) See  www.CSARdock.org  to  download the zip file.
 
We hope you can join us for this unique opportunity!
Heather Carlson, Director of the Community Structure-Activity Resource
Jim Dunbar, Co-Director of the Community Structure-Activity Resource


From owner-chemistry@ccl.net Tue Mar 26 22:07:01 2013
From: "Joan Miralles joanmirallesrossinyol _ gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian CISD error
Message-Id: <-48474-130326195346-23368-yu44WBfbxtIDGY7A/XA3wA,,server.ccl.net>
X-Original-From: "Joan  Miralles" <joanmirallesrossinyol/./gmail.com>
Date: Tue, 26 Mar 2013 19:53:45 -0400


Sent to CCL by: "Joan  Miralles" [joanmirallesrossinyol..gmail.com]
Dear all,

I am trying to calculate a potential energy curve for H2 by doing a CISD calculation with a minimal basis sets in Gaussian 09. However, after some minutes the following error message in the log file:

*************
 *MAX. CYCLES*
 *************
 ***************************************************************
 Dominant configurations:
 ***********************
 Spin Case        I    J    A    B          Value
   ABAB           1    1    2    2      -0.998375D+00
 Largest amplitude= 9.98D-01
 Error termination via Lnk1e in /aplic/g09b01/g09/l913.exe at Wed Mar 27 00:38:56 2013.
 Job cpu time:  0 days  0 hours  0 minutes 30.5 seconds.
 File lengths (MBytes):  RWF=     20 Int=      0 D2E=      0 Chk=      3 Scr=      1
   

I would be thankful if someone could suggest any solution. 

Cheers,

Joan