From owner-chemistry@ccl.net Sat Feb 26 03:55:00 2011
From: "Uttama Mukherjee uttamachemistry(-)gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: ESP data from WFA Program
Message-Id: <-44023-110226034929-10129-5dsmcS9Ycgl/xCm0IsNF1w^server.ccl.net>
X-Original-From: "Uttama  Mukherjee" <uttamachemistry * gmail.com>
Date: Sat, 26 Feb 2011 03:49:28 -0500


Sent to CCL by: "Uttama  Mukherjee" [uttamachemistry() gmail.com]
Dear all,
I am working out on the density correction of energetic molucules via electrostatic potential (ESP)surface consideration. For that I need to run a WFA program(Felipe A. Bulat and Alejandro Toro-Labbe)for obtaining the ESP data. I have done that, the program is running smoothly (after generating a wfn file and a cubefile from gaussian03).

But my problem is, the output of the WFA program where the ESP data is given, shows a zero value for the negative sigma square value and as a result the balance parameter is also zero. This should have some finite value (as seen in the output of a few WFA examples)otherwise the density correction factor will be zero which is not possible. 
Can you please suggest something? Is there any problem in the generation of the cubefile or anything else? Please help.

The WFA program output for the ESP data comes as...

Statistics for ESP
                   Area           Average         Sigma^2         Pi
 Positive       135.007463        0.676609        0.001040        0.025186
 Negative         0.000000        0.000000        0.000000        0.000000
 Total          135.007463        0.676609        0.001040        0.025186
 Balance parameter             0.000000
 (Cross check) Average         0.676609
 (Cross check) Variance        0.001040


From owner-chemistry@ccl.net Sat Feb 26 10:56:01 2011
From: "Abhinav Kumar abhinavmarshal .. gmail.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Optimized anataseTi38O76
Message-Id: <-44024-110226105353-25656-jkhM/P79VAYS13fnbA61fA-,-server.ccl.net>
X-Original-From: "Abhinav  Kumar" <abhinavmarshal:gmail.com>
Date: Sat, 26 Feb 2011 10:53:52 -0500


Sent to CCL by: "Abhinav  Kumar" [abhinavmarshal],[gmail.com]
Dear all,

Can any one send me the optimized coordinates of anatase Ti38O76 cluster.

I shall be grateful to anyone who can help me.

Thank you in advance.

With regards.

Sincerely

Abhinav Kumar
Department of Chemistry
Faculty of Science
University of Lucknow
Lucknow 226 007
INDIA
email: abhinavmarshal/./gmail.com


From owner-chemistry@ccl.net Sat Feb 26 21:06:00 2011
From: "Eliac Brown Eliacbrown|a|yahoo.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: NAO-PC
Message-Id: <-44025-110226210522-31648-xt2b6gGambsU7Ol4u7hnwQ###server.ccl.net>
X-Original-From: "Eliac  Brown" <Eliacbrown(!)yahoo.com>
Date: Sat, 26 Feb 2011 21:05:21 -0500


Sent to CCL by: "Eliac  Brown" [Eliacbrown!A!yahoo.com]
Dear All
I was wondering if there is a free software for NAO-PC calculations (natural 
atomic orbital- point charge). I see there is a software called VAMP but I 
think it is pair software.
Thanks in advance
Eliac