From owner-chemistry@ccl.net Sat Jul 12 05:17:01 2008 From: "JITEN SINGH jiten_._postech.ac.kr" To: CCL Subject: CCL: INDO/S-CI in ZINDO ? Message-Id: <-37333-080712050642-19817-rNabDCjNpjqL7SYZZ8JKWQ++server.ccl.net> X-Original-From: "JITEN SINGH" Date: Sat, 12 Jul 2008 05:06:37 -0400 Sent to CCL by: "JITEN SINGH" [jiten###postech.ac.kr] Hi CCL members, I know that the ZINDO in Material Studio from Accelrys have the ability to perform INDO/S-CI used quite often for Transition metal complexes. I wonder if any other QM program support this. Sincerley, Jiten From owner-chemistry@ccl.net Sat Jul 12 06:02:00 2008 From: "Frank Neese neese-x-thch.uni-bonn.de" To: CCL Subject: CCL: INDO/S-CI in ZINDO ? Message-Id: <-37334-080712055518-9802-Wbn9gwMquYwgQLIB55vp/Q : server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Sat, 12 Jul 2008 11:54:58 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Neese [neese(-)thch.uni-bonn.de] Dear Jiten, yes, for example ORCA can do ZINDO/S single-reference CI or multireference CI calculations and has transition metal parameters. You get it for free at http://www.thch.uni-bonn.de/tc/orca/ Best regards, FN JITEN SINGH jiten_._postech.ac.kr schrieb: > Sent to CCL by: "JITEN SINGH" [jiten###postech.ac.kr] > Hi CCL members, > > I know that the ZINDO in Material Studio from Accelrys have the ability to perform INDO/S-CI used quite often for Transition metal complexes. I wonder if any other QM program support this. > > Sincerley, > > Jiten -- --------------------------------------------------------------- Prof. Dr. Frank Neese Lehrstuhl fuer Theoretische Chemie Universitaet Bonn Wegelerstr. 12 D-53115 Bonn, Germany neese|,|thch.uni-bonn.de Phone: +49-228-732351 FAX: +49-(0)228-739064 --------------------------------------------------------------- From owner-chemistry@ccl.net Sat Jul 12 09:44:01 2008 From: "Andreas Klamt klamt:+:cosmologic.de" To: CCL Subject: CCL: Solubility in polymers Message-Id: <-37335-080712061242-20606-FWjdbGifqUiGdJ3XTbRuVA],[server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 12 Jul 2008 11:17:31 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt],[cosmologic.de] Dear Willy, solubility in (thermoplastic) polymers can be calculated very efficiently with our COSMOtherm program very efficiently. There is not much published about polymer applications of COSMOtherm, exept a chapter in my book A. Klamt, "COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", Elsevier, 2005 Indeed, when I developed COSMO-RS during my time at Bayer, most of our applications have been with respect to solublity in Polymers, but this is unpublished and proprietary work. By the way, RWTH Aachen in some departments already has a license of COSOtherm. Please give me a call for more details. Best regards Andreas Willy Offermans Willy~~Offermans.Rompen.nl schrieb: > Sent to CCL by: Willy Offermans [Willy*o*Offermans.Rompen.nl] > Dear CCL friends, > > I like to investigate the solubility of small molecules in polymers > computationally. Can you advice me how to proceed or point me to some > literature or other sources to start with? > > -- -------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt=cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------- Please note our COSMO-RS Symposium in 2009 (For details see: http://www.cosmologic.de/Symposium/symposium.html)