CCL:G: ESP data from WFA program

From: "Uttama Mukherjee" <uttamachemistry a gmail.com>
Subject: CCL:G: ESP data from WFA program
Date: Mon, 28 Feb 2011 05:00:08 -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
 Thanks and regards
 Uttama Mukherjee
 uttamachemistry(~)gmail.com