From owner-chemistry@ccl.net Sat Dec 1 01:34:01 2012 From: "Suresh NV nvskumar123 . gmail.com" To: CCL Subject: CCL:G: EPSINF value for ethyl acetate Message-Id: <-47951-121201013204-20068-Vn635zLIjODI6fSDeFSUIQ*server.ccl.net> X-Original-From: "Suresh NV" Date: Sat, 1 Dec 2012 01:32:03 -0500 Sent to CCL by: "Suresh NV" [nvskumar123(!)gmail.com] Dear CCL users, Can any body help in finding EPSINF value for ethyl acetate. I want this value to run frequency calculations with PCM model using Gaussian09. with thanks, Suresh From owner-chemistry@ccl.net Sat Dec 1 03:40:00 2012 From: "mahnaz gh mahnaz271163%yahoo.com" To: CCL Subject: CCL:G: server error 2061 Message-Id: <-47952-121201033833-8518-7g0sJY/SmDgupaJ2xVOi2Q=server.ccl.net> X-Original-From: "mahnaz gh" Date: Sat, 1 Dec 2012 03:38:32 -0500 Sent to CCL by: "mahnaz gh" [mahnaz271163{}yahoo.com] hi I had a opt+freq+full NBO gaussian run, after 3 days my linke died with this error: server error 2061 can't lock memory block for additional job list. my windows is XP, and the memory is 3.2 GB and I had defined only 1 GB of memory. From owner-chemistry@ccl.net Sat Dec 1 04:35:01 2012 From: "quartarolo]|[unical.it" To: CCL Subject: CCL:G: EPSINF value for ethyl acetate Message-Id: <-47953-121201034517-10422-aEJC+mbUW9k7vs77Lx2EcA ~~ server.ccl.net> X-Original-From: quartarolo||unical.it Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sat, 01 Dec 2012 09:45:06 +0100 MIME-Version: 1.0 Sent to CCL by: quartarolo]*[unical.it Hi, you can simply use scrf=(pcm,solvent=EthylEthanoate).EthylEthanoate is the same as Ethyl acetate. Best regards Domenico > Dear CCL users, > > Can any body help in finding EPSINF value for ethyl acetate. I want > this value to run frequency calculations with PCM model using > Gaussian09. > > with thanks, > Suresh> > > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. **** Riservatezza / Confidentiality **** In ottemperanza al D.Lgs. n. 196 del 30/6/2003 in materia di protezione dei dati personali, le informazioni contenute in questo messaggio sono strettamente riservate ed esclusivamente indirizzate al destinatario indicato (oppure alla persona responsabile di rimetterlo al destinatario). Vogliate tener presente che qualsiasi uso, riproduzione o divulgazione di questo messaggio e' vietato. Nel caso in cui aveste ricevuto questo messaggio per errore, vogliate cortesemente avvertire il mittente e distruggere il presente messaggio. From owner-chemistry@ccl.net Sat Dec 1 09:54:00 2012 From: "John McKelvey jmmckel~~gmail.com" To: CCL Subject: CCL:G: EPSINF value for ethyl acetate Message-Id: <-47954-121201074340-12111-kdWw+u8xlPskR7i+9T8E0g:-:server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=f46d043c7bd4c7daba04cfc9c6f2 Date: Sat, 1 Dec 2012 07:37:17 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-,-gmail.com] --f46d043c7bd4c7daba04cfc9c6f2 Content-Type: text/plain; charset=ISO-8859-1 1.3723 = refractive index for EtOAC. On Sat, Dec 1, 2012 at 3:45 AM, quartarolo]|[unical.it < owner-chemistry[A]ccl.net> wrote: > > Sent to CCL by: quartarolo]*[unical.it > Hi, > you can simply use scrf=(pcm,solvent=**EthylEthanoate).EthylEthanoate is > the same as Ethyl acetate. > > Best regards > > Domenico > > > > > > Dear CCL users, >> >> Can any body help in finding EPSINF value for ethyl acetate. I want this >> value to run frequency calculations with PCM model using Gaussian09. >> >> with thanks, >> Suresh> >> >> >> > > > ------------------------------**------------------------------**---- > This message was sent using IMP, the Internet Messaging Program. > > > > > > **** Riservatezza / Confidentiality **** > In ottemperanza al D.Lgs. n. 196 del 30/6/2003 in materia di protezione > dei dati personali, le informazioni contenute in questo messaggio sono > strettamente riservate ed esclusivamente indirizzate al destinatario > indicato (oppure alla persona responsabile di rimetterlo al destinatario). > Vogliate tener presente che qualsiasi uso, riproduzione o divulgazione di > questo messaggio e' vietato. Nel caso in cui aveste ricevuto questo > messaggio per errore, vogliate cortesemente avvertire il mittente e > distruggere il presente messaggio.> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message > Job: http://www.ccl.net/**jobsConferences: > http://server.ccl.net/**chemistry/announcements/**conferences/ > > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel[A]gmail.com --f46d043c7bd4c7daba04cfc9c6f2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 1.3723 =3D refractive index for EtOAC. =A0

On Sat, Dec 1, 2012 at 3:45 AM, quartarolo]|[unical.it <owner-chemistry[A]ccl.net> wrote:

Sent to CCL by: quartarolo]*[unical.it
Hi,
you can simply use scrf=3D(pcm,solvent=3DEthylEthanoate).EthylEthano= ate is the same as Ethyl acetate.

Best regards

Domenico





Dear CCL users,

Can any body help in finding EPSINF value for ethyl acetate. I want this va= lue to run frequency calculations with PCM model using Gaussian09.

with thanks,
Suresh>





-------------------------------------------------------------= ---
This message was sent using IMP, the Internet Messaging Program.





**** Riservatezza / Confidentiality ****
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--
= John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160<= br>jmmckel[A]gmail.com
--f46d043c7bd4c7daba04cfc9c6f2-- From owner-chemistry@ccl.net Sat Dec 1 10:42:00 2012 From: "Jan H Jensen jhjensen::chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: November issue Message-Id: <-47955-121201054139-3782-rzScLnB16JK1ng4xaeSNwg a server.ccl.net> X-Original-From: "Jan H Jensen" Date: Sat, 1 Dec 2012 05:41:38 -0500 Sent to CCL by: "Jan H Jensen" [jhjensen.:.chem.ku.dk] The November issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2012_11_01_archive.html CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. Table of content for this issue features contributions from CCH editors Steven Bachrach, Marcel Swart, Thomas Cundari, and Jan Jensen: A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in monosaccarides http://www.compchemhighlights.org/2012/11/a-hierarchy-of-methods-for.html Polyoxometalates are cationic, not anionic http://www.compchemhighlights.org/2012/11/polyoxometalates-are-cationic-not.html Predicting pKa of Amines for CO2 Capture: Computer versus Pencil and Paper http://www.compchemhighlights.org/2012/11/predicting-pka-of-amines-for-co2.html Experimental and Theoretical Investigation of 1JCC and nJCC Coupling Constants in Strychnine http://www.compchemhighlights.org/2012/11/experimental-and-theoretical.html Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules http://www.compchemhighlights.org/2012/11/benchmarking-semiempirical-methods-for.html Experimental Verification of the Homoaromaticity of 1,3,5-Cycloheptatriene and Evaluation of the Aromaticity of Tropone and the Tropylium Cation by Use of the Dimethyldihydropyrene Probe http://www.compchemhighlights.org/2012/11/experimental-verification-of.html Interested in more? There are many ways to subscribe to CCH updates. http://www.compchemhighlights.org/p/get-cch-updates.html