From owner-chemistry@ccl.net Sun Aug 10 03:03:00 2008 From: "Mr Shabbir shabbir * nenu.edu.cn" To: CCL Subject: CCL: Hydrogen Storage Message-Id: <-37531-080809052047-16047-CG8zR3PVOngQlLBthqM11w .. server.ccl.net> X-Original-From: "Mr Shabbir" Date: Sat, 9 Aug 2008 05:20:43 -0400 Sent to CCL by: "Mr Shabbir" [shabbir=nenu.edu.cn] > "Mudit k Dixit dixitmuditk^^gmail.com" wrote: > > Sent to CCL by: "Mudit k Dixit" [dixitmuditk * gmail.com] > what are the pakages I can use to study Hydrogen storage materials. > thanks > mudit > > Hi, Orca is a new software that can specially take weak interactions into account.It is free of cost.u can find on google..It will help u for this type of interactions Regards Mr.Shabbir From owner-chemistry@ccl.net Sun Aug 10 14:15:01 2008 From: "Jim Kress ccl_nospam(-)kressworks.com" To: CCL Subject: CCL:G: How to find reaction intermediates with Gaussian Message-Id: <-37532-080810130118-16406-iXdCCVzPCADFWmys5e0WPQ,server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 10 Aug 2008 12:45:00 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam a kressworks.com] I realize this is not gaussian response, or as we who have been banned by gaussian refer to it as TOP, but GAMESS and PCGAMES have a gradient extremal calculation capability which will find all the saddle points on your PES. Then you can investigate those to determine which one (or several) lead from products to reactants. Jim > -----Original Message----- > From: owner-chemistry{:}ccl.net [mailto:owner-chemistry{:}ccl.net] > Sent: Friday, August 08, 2008 5:54 PM > To: Kress, Jim > Subject: CCL: How to find reaction intermediates with Gaussian > > > Sent to CCL by: alexandre/a\cermm.concordia.ca (Alexandre > Foisy-Geoffroy Undergraduate Student) Hello! > > I'm working with a reaction between VxOy clusters and small > organic molecules, and I have problems finding good guesses > for the intermediate minima between the reactants and > products. The only idea I have right now that hasn't failed > yet is to take one vibration mode from the pre-reaction > complexes ot try to find the following steps. How would I go > to do that? > > Are there other, better ways to start from a pre-reaction > complex and go to a guess for the next minimum in the > reaction mechanism? > > We know from experiment that the specific cluster I'm > studying does not do the reaction, while smaller clusters do. > We basically want to support that observation with a > theoretical study. The reaction mechanism for the smaller > cluster has been identified, but applying it to the larger > cluster has yielded no result, possibly because of the > geomtery difference between the two. > > Thank you for your time and consideration. > > Alexandre foisy-Geoffroy. > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the {:} sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > From owner-chemistry@ccl.net Sun Aug 10 15:31:00 2008 From: "errol lewars elewars-$-trentu.ca" To: CCL Subject: CCL: ZPEs and thermal corrections HF/post-HF Message-Id: <-37533-080810151819-24664-bUOleSw15kDJCSW3uHyDEA:-:server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 10 Aug 2008 15:16:29 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars ~ trentu.ca] 2008 Aug 10 I suspect HF-level (i.e. SCF-level) ZPE etc. would not be bad. But why not do a few calculations, perhaps on smaller systems, with both HF- and post-HF vibrations, and compare the results? That way you would have a reasonably reliable basis for further work. E. Lewars ==== Raphael Ribeiro raphaelri*o*hotmail.com wrote: > Dear all, > > I am working on the thermodynamics of an organic reaction. > My focus at this point is the relative stability of the products in > the gas phase. I am calculating the electronic energy of the compounds > and also ZPE besides doing thermal corrections. Initially, I did RHF > calculations with several basis and now I'm working on post-HF methods. > My question is if it is a good approximation to introduce the ZPEs > and thermal corrections obtained in the RHF-only calculations in my > post-HF results without any change, or if the results obtained by > doing that wouldn't be reliable?? I mean, would i have to calculate > the HESSIANS again? Is it a very poor approximation? I've already > tried looking for references about that, but I couldn't find. > > Thanks in advance > Raphael > > ------------------------------------------------------------------------ > Receba GRÁTIS as mensagens do Messenger no seu celular quando você > estiver offline. Conheça o MSN Mobile! Crie já o seu! > From owner-chemistry@ccl.net Sun Aug 10 16:32:00 2008 From: "Lorena Romero lorena.webmaster ~~ gmail.com" To: CCL Subject: CCL:G: ZPEs and thermal corrections HF/post-HF Message-Id: <-37534-080810163103-7011-5GfBVh90R7Kp1Jnp6O+CIA.:.server.ccl.net> X-Original-From: "Lorena Romero" Content-Type: multipart/alternative; boundary="----=_Part_69447_2338142.1218400245359" Date: Sun, 10 Aug 2008 16:30:45 -0400 MIME-Version: 1.0 Sent to CCL by: "Lorena Romero" [lorena.webmaster~~gmail.com] ------=_Part_69447_2338142.1218400245359 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, I suggest you to check references about G2 and G3 theories, ( http://chemistry.anl.gov/compmat/g2bib.htm). And an excellent review: G2, G3, and Associated Quantum Chemical Models for Accurate Theoretical > Thermochemistry K. Raghavachari and L. A. Curtiss Invited Chapter for *Th= eory > and Applications of Computational Chemistry: The First 40 Years*, Ed. By > C. Dykstra, G. Frenking, K. Kim, G. Scusceria(Elsevier, 2005). Especially you can check out G2 theory, I hope this helps you. You can also check the Gaussian Book: Exploring chemistry with electronic structure methods, you can find there information about Hessians quality. Good luck! > Raphael Ribeiro raphaelri*o*hotmail.com wrote: > > Dear all, >> >> I am working on the thermodynamics of an organic reaction. >> My focus at this point is the relative stability of the products in the >> gas phase. I am calculating the electronic energy of the compounds and a= lso >> ZPE besides doing thermal corrections. Initially, I did RHF calculations >> with several basis and now I'm working on post-HF methods. >> My question is if it is a good approximation to introduce the ZPEs and >> thermal corrections obtained in the RHF-only calculations in my post-HF >> results without any change, or if the results obtained by doing that >> wouldn't be reliable?? I mean, would i have to calculate the HESSIANS ag= ain? >> Is it a very poor approximation? I've already tried looking for referenc= es >> about that, but I couldn't find. >> >> Thanks in advance >> Raphael >> >> ------------------------------------------------------------------------ >> Receba GR=C1TIS as mensagens do Messenger no seu celular quando voc=EA e= stiver >> offline. Conhe=E7a o MSN Mobile! Crie j=E1 o seu! < >> http://mobile.live.com/signup/signup2.aspx?lc=3Dpt-br> >> > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --=20 "La alegr=EDa est=E1 en la lucha, en el esfuerzo, en el sufrimiento que sup= one la lucha y no en la victoria." Mahatma Gandhi ------=_Part_69447_2338142.1218400245359 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Hi, I suggest you to check references about G2 and G3 theo= ries, (http://chemistry.anl.gov/compmat/g2bib.htm).

And an excellent= review:

G2, G3, = and Associated Quantum Chemical Models for Accurate Theoretical = ;Thermochemistry K. Raghavachari a= nd L. A. Curtiss Invited Chapter for Th= eory and Applications of Computational Chemistry: The First 40 Years= , Ed. By C. Dykstra, G. Frenking, K. Kim, = G. Scusceria(Elsevier, 2005). 

Especially you can check out G2 theory, I hope this hel= ps you.

You can also check the Gaussian Book: Expl= oring chemistry with electronic structure methods, you can find there infor= mation about Hessians quality.

Good luck!




Raphael Ribeiro raphaelri*o*hotmail.com wrote:

Dear all,

I am working on the thermodynamics of an organic reaction.
My focus at this point is the relative stability of the products in the gas= phase. I am calculating the electronic energy of the compounds and also ZP= E besides doing thermal corrections. Initially, I did RHF calculations with= several basis and now I'm working on post-HF methods.
My question  is if it is a good approximation to introduce the ZPEs an= d thermal corrections obtained in the  RHF-only calculations in my pos= t-HF results without any change, or if the results obtained by doing that w= ouldn't be reliable?? I mean, would i have to calculate the HESSIANS ag= ain? Is it a very poor approximation? I've already tried looking for re= ferences about that, but I couldn't find.

Thanks in advance
Raphael

------------------------------------------------------------------------ Receba GR=C1TIS as mensagens do Messenger no seu celular quando voc=EA esti= ver offline. Conhe=E7a o MSN Mobile! Crie j=E1 o seu! <http://m= obile.live.com/signup/signup2.aspx?lc=3Dpt-br>



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"La alegr=EDa est= =E1 en la lucha, en el esfuerzo, en el sufrimiento que supone la lucha y no= en la victoria."=09
Mahatma Gandhi
------=_Part_69447_2338142.1218400245359-- From owner-chemistry@ccl.net Sun Aug 10 17:07:00 2008 From: "Teobald Kupka teobaldk^yahoo.com" To: CCL Subject: CCL:G: Inaccurate quadrature in CalDSu Message-Id: <-37535-080810144458-6667-6Rw5uW0NhbZK4J0M7JDS4g * server.ccl.net> X-Original-From: "Teobald Kupka" Date: Sun, 10 Aug 2008 14:44:54 -0400 Sent to CCL by: "Teobald Kupka" [teobaldk]=[yahoo.com] Hi, I am trying to calculate indirect spin-spin coupling constants in G03 using DFT and unc-ccJ-pVXZ basis sets. Job fails with a message: Inaccurate quadrature in CalDSu The job is OK for RHF calculations with the same basis set or with DFT/ccJ-pVXZ . I have tried suggested on this list guess=INDO without luck. I would appreciate any suggestions. Teobald Kupka Unioversity of Opole, Opole teobaldk=-=yahoo.com From owner-chemistry@ccl.net Sun Aug 10 20:15:00 2008 From: "naser eltaher eltayeb nasertaha90\a/yahoo.co.uk" To: CCL Subject: CCL: error opening file Message-Id: <-37536-080810201140-27203-GdiyXr9pQp5pkqF7kkQOjg###server.ccl.net> X-Original-From: "naser eltaher eltayeb" Date: Sun, 10 Aug 2008 20:11:36 -0400 Sent to CCL by: "naser eltaher eltayeb" [nasertaha90]|[yahoo.co.uk] Dear All I am trying to do some calculations on zindo/1 in Hyperchem, using file .pdb , I start the log file , after a few mints of calculation I get this message "error in opening file .log", could anyone help me to solve this problem. Thank you Naser E. Eltayeb From owner-chemistry@ccl.net Sun Aug 10 23:25:01 2008 From: "yavuz dede dedey(a)alumni.bilkent.edu.tr" To: CCL Subject: CCL: State specific MCSCF in GAMESS version Apr 08 vs Feb 06 Message-Id: <-37537-080810232250-3272-6Rw5uW0NhbZK4J0M7JDS4g++server.ccl.net> X-Original-From: "yavuz dede" Date: Sun, 10 Aug 2008 23:22:45 -0400 Sent to CCL by: "yavuz dede" [dedey|a|alumni.bilkent.edu.tr] Hi all, I have an interesting observation about state specific MCSCF on excited states performed by GAMESS. I compared many GAMESS binaries after having problem with this type of calculation with Apr 08 version. Does anybody else tried state specific mcscf calculations on one of the excited states and had trouble with Apr 2008 version? To my surprise it can be done without any problem using Feb2006. OR is anybody aware of an input syntax change between these versions? The issue is not related with an incorrectly built binary, the pre-compiled version distributed by ameslab also has the same problem! In addition this weird behavior is also same for Linux and Windows! I am puzzled! Any suggestions? Thanks... Yavuz Dede, Ph.D. Theoretical/Computational Chemistry IU Bloomington IN ||||| METU Ankara TURKEY