From owner-chemistry@ccl.net Fri Aug 27 01:55:01 2010 From: "Sagarika Dev sagarika.dev,gmail.com" To: CCL Subject: CCL:G: AIM2000 pi electron population Message-Id: <-42621-100827015344-28915-U+SVJjY7jCqa4B1UKx5tBw~~server.ccl.net> X-Original-From: "Sagarika Dev" Date: Fri, 27 Aug 2010 01:53:43 -0400 Sent to CCL by: "Sagarika Dev" [sagarika.dev-,-gmail.com] Dear All, Could you please inform me if there is any option in AIM2000 package to calculate sigma and pi electron population of an atom? I am able to find out the total electron population of an atom by integration over atomic basin. My aim is to find out the tranfer of pi and sigma electron separately from one monomer to another after stacking. Is it possible to do so? My second question is is there any freeware through which I can decompose my interaction energy in physically relevant counterparts- like-electrostatic, dispersion etc; I have access to G03 and I am looking for some freeware either in windows or in linux where I can use the output from G03. Any help will be highly appreciated. Regards Sagarika From owner-chemistry@ccl.net Fri Aug 27 05:27:00 2010 From: "Kurt De Grave Kurt.DeGrave|*|cs.kuleuven.be" To: CCL Subject: CCL: DMax Chemistry Assistant QSAR tool available Message-Id: <-42622-100827052517-31919-1zgZwsLaGK6FIPyivZTJKg%%server.ccl.net> X-Original-From: Kurt De Grave Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 27 Aug 2010 11:24:58 +0200 MIME-Version: 1.0 Sent to CCL by: Kurt De Grave [Kurt.DeGrave:-:cs.kuleuven.be] Dear all, DMax Chemistry Assistant, a QSAR software package based on relational data mining, is now available for free (under conditions) from the Katholieke Universiteit Leuven. See http://dtai.cs.kuleuven.be/dmax/ Best regards, Kurt. -- Kurt De Grave K.U.Leuven, Department of Computer Science Declaratieve Talen en Artificiele Intelligentie Celestijnenlaan 200A, 3001 Heverlee, Belgium Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm