From owner-chemistry: at :ccl.net Mon Feb 28 05:05:00 2011 From: "Uttama Mukherjee uttamachemistry- -gmail.com" To: CCL Subject: CCL:G: ESP data from WFA program Message-Id: <-44028-110228050009-31382-SOlhkB9P9WCppU8pgEe8Qw!A!server.ccl.net> X-Original-From: "Uttama Mukherjee" 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