From owner-chemistry@ccl.net Mon Mar 26 04:02:00 2007 From: "Orlin Blajiev Orlin.Blajiev a vub.ac.be" To: CCL Subject: CCL: ESP charges/NBO and ECP Message-Id: <-33904-070326035801-11748-oh+j2luqOihc4rZXGB3P1Q . server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 26 Mar 2007 08:57:17 +0200 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [Orlin.Blajiev|vub.ac.be] Hi, I will appreciate some information about the following two questions; 1.How the EPS schemes for derivation of charges work in the case of the ONIOM calculations. Is only the high system taken into account or the presence of the low one is somehow included. 2. I tried to calculate NBO with LANL2DZ and got an error message about the missing core orbitals. Is NBO at all possible with ECPs. Thank you in advance. Best regards, Orlin -- ECASIA '07 will take place in Brussels > From 9th to 14th September 2007 http://www.ecasia07.be/ Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Mon Mar 26 05:00:01 2007 From: "VITORGE Pierre 094605 Pierre.VITORGE++cea.fr" To: CCL Subject: CCL: Entopy? Message-Id: <-33905-070326045659-4282-su1D+iQtcIDN32QDg+OSuQ,server.ccl.net> X-Original-From: "VITORGE Pierre 094605" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 26 Mar 2007 10:56:35 +0200 MIME-Version: 1.0 Sent to CCL by: "VITORGE Pierre 094605" [Pierre.VITORGE-x-cea.fr] Furthermore, In a restricted domain of temperature (typically 0-80°C) the variations of Delta-rH are often within uncertainties, using the corresponding approximation (Delta_rH does not depend on T, which can actually be shown to be equivalent to negligible delta-rS variations with T, and/or negligible influence of the heat capacities on delta_rG) simplifies the Delta_rG = delta_rH - T delta_rS stability criteria as a function of T. It is often written Delta_rG / T = delta_rH /T - delta_rS Which actually gives the "van't Hoff plot" usually written with equilibrium constant K : Delta_rG = -R T lnK Pierre Vitorge CEA DEN Saclay DPC/SECR/LSRM UMR 8587 (CEA - Université d'Evry -CNRS) http://www.vitorge.name -----Message d'origine----- De : owner-chemistry~~ccl.net [mailto:owner-chemistry~~ccl.net] Envoyé : samedi 24 mars 2007 11:44 À : VITORGE Pierre 094605 Objet : CCL: Entopy? Sent to CCL by: "Dan MAFTEI" [dan.maftei%a%chem.uaic.ro] Isn't Delta G = delta H - T delta S the stability criteria? At the same deltaH and same temperature, the most stable compound should be the one with the maximum entropy (0.564 J/mol K), because it minimizes the Gibbs free energy. > > Sent to CCL by: "Taye Beyene Demissie" [sene3095:_:yahoo.com] > Dear subscribers,Hi first? > I calcualted the entropy of compounds, and extracted their results(change > in S = -2.513, -3.678, -4.455, 0.564J/mol K). Which compound is going to > be stable at the given temperature? The results are some what out of the > fact I know. That is why I am asking. > Thank you very much. > Taye.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Mar 26 13:13:01 2007 From: "neeraj misra misraneeraj#,#gmail.com" To: CCL Subject: CCL: mopac 2007 Message-Id: <-33906-070326131145-29921-51OREEfjObt2LmqMQY0OFA^_^server.ccl.net> X-Original-From: "neeraj misra" Date: Mon, 26 Mar 2007 13:11:41 -0400 Sent to CCL by: "neeraj misra" [misraneeraj%a%gmail.com] CAN ANYONE SUGGEST ME AN EASY GUI FOR MOPAC 2007 AND WHICH IS FREE TOO. From owner-chemistry@ccl.net Mon Mar 26 20:40:01 2007 From: "Stephen P. Molnar, Ph.D. s.molnar__sbcglobal.net" To: CCL Subject: CCL: mopac 2007 Message-Id: <-33907-070326183310-9665-8Jz2o11fcA2XMacrf8hzYg+*+server.ccl.net> X-Original-From: "Stephen P. Molnar, Ph.D." Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 26 Mar 2007 17:32:37 -0400 MIME-Version: 1.0 Sent to CCL by: "Stephen P. Molnar, Ph.D." [s.molnar%x%sbcglobal.net] neeraj misra misraneeraj#,#gmail.com wrote: > Sent to CCL by: "neeraj misra" [misraneeraj%a%gmail.com] > CAN ANYONE SUGGEST ME AN EASY GUI FOR MOPAC 2007 AND WHICH IS FREE TOO.> > > > Take a look at WebMO http://www.webmo.net -- Stephen P. Molnar, Ph.D. Life is a fuzzy set Foundation for Chemistry Stochastic and multivariate http://www.geocities.com/FoundationForChemistry From owner-chemistry@ccl.net Mon Mar 26 21:14:00 2007 From: "Zhijian WU zjwu[a]ciac.jl.cn" To: CCL Subject: CCL: nanosize of CeO2 having quantum size effect Message-Id: <-33908-070326210728-1389-a6J80qY9t0/CxAyrLbHK/g(~)server.ccl.net> X-Original-From: "Zhijian WU" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Tue, 27 Mar 2007 09:06:11 +0800 Mime-Version: 1.0 Sent to CCL by: "Zhijian WU"[zjwu%a%ciac.jl.cn] Hi, Does anybody know the typical size for cerium dioxide (CeO2) having the quantum size effect? Any references? Thank you very much. Zhijian WU From owner-chemistry@ccl.net Mon Mar 26 23:03:01 2007 From: "Viji shankaran chat2viji:_:gmail.com" To: CCL Subject: CCL: CCL : Program to generate z-matrix Message-Id: <-33909-070326060017-31460-em5pTxP4vAx7vF19ejgd+A\a/server.ccl.net> X-Original-From: "Viji shankaran" Date: Mon, 26 Mar 2007 06:00:13 -0400 Sent to CCL by: "Viji shankaran" [chat2viji(-)gmail.com] Dear friends, can anyone help me out in finding a program to generate z-matrix(internal coordinates) in C or fortran? Thakns in advance, Viji Shankaran.