From owner-chemistry@ccl.net Wed Jul 30 01:21:01 2008 From: "Jacqueline Cawthray jacqueline.cawthray::adelaide.edu.au" To: CCL Subject: CCL: Interpret SAC-CI triplet states Message-Id: <-37444-080730011959-29928-3XweqWmwTNJJOR08UQeRyw:_:server.ccl.net> X-Original-From: "Jacqueline Cawthray" Date: Wed, 30 Jul 2008 01:19:55 -0400 Sent to CCL by: "Jacqueline Cawthray" [jacqueline.cawthray#%#adelaide.edu.au] Hi all Just trying to verify my interpretation of triplet states calculated by SAC-CI method. As I understand, excitations are from the lowest triplet state but when reporting results, is this state counted as a triplet state (T1). Also, I've noticed in the example outputs given in the SAC-CI manual that oscillator strengths are not reported. I'm presuming this is because T state occurs via the singlet state yet oscillator strengths are given in the SAC-CI output. Any clarification greatly appreciated. Regards Jacqueline From owner-chemistry@ccl.net Wed Jul 30 02:28:01 2008 From: "mr shabbir shabbir3790]![hotmail.com" To: CCL Subject: CCL:G: faluir of Mp2 Freq calculation in using diffuse function Message-Id: <-37445-080730004222-25561-vE5vVC/jTzyqaj0QwLJVZQ()server.ccl.net> X-Original-From: "mr shabbir" Date: Wed, 30 Jul 2008 00:42:18 -0400 Sent to CCL by: "mr shabbir" [shabbir3790**hotmail.com] Dear all CCL users! I am in a hot water due to an MP2 calculation with G03 RevC.02 .I will be greatly thankful if some one help me out. I have optimized a system of 25 atoms (Open shell) at MP2/6-31+G(d) in C2V symmetry including (B, H, Li) atoms. Every thing was ok but when I run Freq calculation including Raman spectrum it gave me error of rwf like this dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 1024 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 20480 End 65536 End1 65536 Wr Pntr 20480 Rd Pntr 20480 Length 45056 Error termination in NtrErr: NtrErr Called from FileIO. I used all known option to run it even with 1Gb RAM and 30Gb diskspace. Options I used are as under %rwf=a,1999mb,b,1999mb,c,1999mb,d,1999mb,e,1999mb,f,1999mb,g,1999mb,h,1999mb %chk=DecaLic2vopt6_31plsgdFreq %Mem=512Mb --------------------------------- #p freq=Raman ump2/6-31+g(d) Scf=(Direct) test #p freq=Raman ump2/6-31+g(d) Scf=(Maxcycle=250) test #p freq=Raman ump2(Stingy)/6-31+g(d) Scf=(Maxcycle=450) test -- I also used option of conver=4 ,inceased %Mem up to 1Gb. One thing more I have a scratch file of same calculation (Mp2/6-31+G*) but lost the output file. I also tried to retrieve it but in vain same error even when tried to make its formatted check file Spacifcation of computers that I am using CPU=Intel PentiumIV linux based RAM 1 or 2Gb 1- Is there any other combination that can complete this MP2 calculation with diffuse function? 2- How can I retrieve Freq calculation output from Scratch file? Highly appreciating early repose.. Mr.Shabbir shabbir3790|,|hotmail.com Northest Normal university P.R.China From owner-chemistry@ccl.net Wed Jul 30 03:03:00 2008 From: "Alexandre Foisy-Geoffroy falcon_of_the_rose|a|hotmail.com" To: CCL Subject: CCL:G: Problems with Gaussian Message-Id: <-37446-080729131017-3550-4IDBzyZmjgCJGedZuwhJXA#,#server.ccl.net> X-Original-From: "Alexandre Foisy-Geoffroy" Date: Tue, 29 Jul 2008 13:10:13 -0400 Sent to CCL by: "Alexandre Foisy-Geoffroy" [falcon_of_the_rose^^^hotmail.com] Hello! I have run many calculations with VxOy+ clusters reacting with organic molecules. This gives me huge convergence problems. In Gaussian, I have only succeeded in getting 2 structures converged, the rest always ending with: ******************* The polynomial fit failed. Using point 1. A contracting polynomial of degree 16 produced 0.0000 Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /opt/g03/l508.exe at Fri Jul 25 15:19:32 2008. Job cpu time: 1 days 14 hours 46 minutes 37.4 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 5 Scr= 1 ******************** I have tried the corrections I found suggested in different mailing lists, including adding Opt=CalcFC, but to very little avail. One thing I would like to do is to be able to check the new geometry attempted at each step to follow it, to see if the molecule is breaking apart, but I don't know how to check for that, since I usually get only the initial structure printed in the .log file. I have also had convergence problems using Gaussian, it seems to be characteristic of the VxOy clusters. My most used cluster is a cage-like structure with 3 embedded 6-rings, so I can't change to internal coordinates easily or with great results. From owner-chemistry@ccl.net Wed Jul 30 03:49:01 2008 From: "Hemant Srivastava hemantkrsri .. gmail.com" To: CCL Subject: CCL:G: faluir of Mp2 Freq calculation in using diffuse function Message-Id: <-37447-080730034729-16056-+tXcGZKh7cLp/NhuYTQEPQ=server.ccl.net> X-Original-From: "Hemant Srivastava" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 30 Jul 2008 10:47:17 +0300 MIME-Version: 1.0 Sent to CCL by: "Hemant Srivastava" [hemantkrsri-,-gmail.com] Dear Shabbir, I think you should try %Mem=240MW Hope it will work Hemant ==================================== Hemant Kumar Srivastava The Hebrew University of Jerusalem, ISRAEL ==================================== On 7/30/08, mr shabbir shabbir3790]![hotmail.com wrote: > > Sent to CCL by: "mr shabbir" [shabbir3790**hotmail.com] > Dear all CCL users! > I am in a hot water due to an MP2 calculation with G03 RevC.02 .I will be greatly thankful if some one help me out. > I have optimized a system of 25 atoms (Open shell) at MP2/6-31+G(d) in C2V symmetry including (B, H, Li) atoms. Every thing was ok but when I run Freq calculation including Raman spectrum it gave me error of rwf like this > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 1024 > defal = T LstWrd = 65536 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 65536 > End1 65536 > Wr Pntr 20480 > Rd Pntr 20480 > Length 45056 > Error termination in NtrErr: > NtrErr Called from FileIO. > I used all known option to run it even with 1Gb RAM and 30Gb diskspace. Options I used are as under > %rwf=a,1999mb,b,1999mb,c,1999mb,d,1999mb,e,1999mb,f,1999mb,g,1999mb,h,1999mb > %chk=DecaLic2vopt6_31plsgdFreq > %Mem=512Mb > --------------------------------- > #p freq=Raman ump2/6-31+g(d) Scf=(Direct) test > #p freq=Raman ump2/6-31+g(d) Scf=(Maxcycle=250) test > #p freq=Raman ump2(Stingy)/6-31+g(d) Scf=(Maxcycle=450) test > -- > I also used option of conver=4 ,inceased %Mem up to 1Gb. > One thing more I have a scratch file of same calculation (Mp2/6-31+G*) but lost the output file. I also tried to retrieve it but in vain same error even when tried to make its formatted check file > Spacifcation of computers that I am using CPU=Intel PentiumIV linux based RAM 1 or 2Gb > 1- Is there any other combination that can complete this MP2 calculation with diffuse function? > 2- How can I retrieve Freq calculation output from Scratch file? > Highly appreciating early repose.. > > Mr.Shabbir > > shabbir3790()hotmail.com > > Northest Normal university > P.R.China> > > From owner-chemistry@ccl.net Wed Jul 30 09:52:01 2008 From: "Alcides Simao alsimao]~[gmail.com" To: CCL Subject: CCL:G: GAUSSIAN and Wavefuncions Message-Id: <-37448-080730080020-10789-fCMs9XPa4Cghd7bqLtWL5g..server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_53896_22904705.1217415328739" Date: Wed, 30 Jul 2008 11:55:28 +0100 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao]~[gmail.com] ------=_Part_53896_22904705.1217415328739 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello All! How can i make GAUSSIAN to punch a wavefunction (.wfn) file? I need this in order to use the AIM2000 package! Thank you very much! All the best, Alcides ------=_Part_53896_22904705.1217415328739 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Hello All!

How can i make GAUSSIAN to punch a wavefunction (.wfn) file? I need this in order to use the AIM2000 package!

Thank you very much!

All the best,

Alcides
------=_Part_53896_22904705.1217415328739-- From owner-chemistry@ccl.net Wed Jul 30 10:26:00 2008 From: "Michael Sullivan Michael_-_ihpc.a-star.edu.sg" To: CCL Subject: CCL:G: faluir of Mp2 Freq calculation in using diffuse function Message-Id: <-37449-080730060248-31385-yktIAxP8K/EbrbL+qlxBpw_-_server.ccl.net> X-Original-From: Michael Sullivan Content-Language: en-US Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Wed, 30 Jul 2008 17:25:26 +0800 MIME-Version: 1.0 Sent to CCL by: Michael Sullivan [Michael~~ihpc.a-star.edu.sg] Mr.Shabbir: I think you need more disk space. You should set maxdisk (http://www.gaussi= an.com/g_ur/k_maxdisk.htm) You probably don't need the rwf stuff and you mi= ght use as much memory as possible (%mem=3D1gb). These sort of calculations= can be very big. Good luck Mike michael^^^ihpc.a-star.edu.sg http://www.sullivan.sg/ -----Original Message----- > From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net] Sent: Wednesday, July 30, 2008 12:42 PM To: Michael Sullivan Subject: CCL:G: faluir of Mp2 Freq calculation in using diffuse function Sent to CCL by: "mr shabbir" [shabbir3790**hotmail.com] Dear all CCL users! I am in a hot water due to an MP2 calculation with G03 RevC.02 .I will be g= reatly thankful if some one help me out. I have optimized a system of 25 atoms (Open shell) at MP2/6-31+G(d) in C2V = symmetry including (B, H, Li) atoms. Every thing was ok but when I run Freq= calculation including Raman spectrum it gave me error of rwf like this dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 WInBlk = =3D 1024 defal =3D T LstWrd =3D 65536 FType=3D2 FMxFil=3D10= 000 Number 0 Base 20480 End 65536 End1 65536 Wr Pntr 20480 Rd Pntr 20480 Length 45056 Error termination in NtrErr: NtrErr Called from FileIO. I used all known option to run it even with 1Gb RAM and 30Gb diskspace. Opt= ions I used are as under %rwf=3Da,1999mb,b,1999mb,c,1999mb,d,1999mb,e,1999mb,f,1999mb,g,1999mb,h,199= 9mb %chk=3DDecaLic2vopt6_31plsgdFreq %Mem=3D512Mb --------------------------------- #p freq=3DRaman ump2/6-31+g(d) Scf=3D(Direct) test #p freq=3DRaman ump2/6-31+g(d) Scf=3D(Maxcycle=3D250) test #p freq=3DRaman ump2(Stingy)/6-31+g(d) Scf=3D(Maxcycle=3D450) test -- I also used option of conver=3D4 ,inceased %Mem up to 1Gb. One thing more I have a scratch file of same calculation (Mp2/6-31+G*) but = lost the output file. I also tried to retrieve it but in vain same error ev= en when tried to make its formatted check file Spacifcation of computers that I am using CPU=3DIntel PentiumIV linux based= RAM 1 or 2Gb 1- Is there any other combination that can complete this MP2 calculati= on with diffuse function? 2- How can I retrieve Freq calculation output from Scratch file? Highly appreciating early repose.. Mr.Shabbir shabbir3790()hotmail.com Northest Normal university P.R.China -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtIHPC has moved to Fusionopolis with effect from 21st July 2008. There is no= change to our email or telephone numbers. Our new address is : Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632 This email is confidential and may be privileged. If you are not the intend= ed recipient, please delete it and notify us immediately. Please do not cop= y or use it for any purpose, or disclose its contents to any other person. = Thank you. From owner-chemistry@ccl.net Wed Jul 30 11:01:00 2008 From: "John McKelvey jmmckel * gmail.com" To: CCL Subject: CCL: C&E News article Message-Id: <-37450-080730095844-9897-gJKokDZHWSap5rm98+rrIw]=[server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_56141_9001654.1217422485752" Date: Wed, 30 Jul 2008 08:54:45 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel=-=gmail.com] ------=_Part_56141_9001654.1217422485752 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline My apologies for this, but could someone remind me in which very recent issue of C&E News was there an article discussing theoretical methods, and I think DFT? Thanks! John McKelvey ------=_Part_56141_9001654.1217422485752 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
My apologies for this, but could someone remind me in which very recent issue of C&E News was there an article discussing theoretical methods, and I think DFT?

Thanks!


John McKelvey
------=_Part_56141_9001654.1217422485752-- From owner-chemistry@ccl.net Wed Jul 30 12:08:01 2008 From: "Wendy Anne Warr wendy=-=warr.com" To: CCL Subject: CCL: Solubility Prediction Challenge Message-Id: <-37451-080730120358-29816-A66yDsMjOIy3+3674TvTkA*|*server.ccl.net> X-Original-From: "Wendy Anne Warr" Date: Wed, 30 Jul 2008 12:03:54 -0400 Sent to CCL by: "Wendy Anne Warr" [wendy~!~warr.com] The editors of the Journal of Chemical Information & Modeling and the authors of the manuscript, Llins, A.; Glen, R.; Goodman, J., Solubility Challenge: Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements?, J. Chem. Inf. Modeling, ASAP Release Date: July 15, 2008. have arranged a Solubility Prediction Challenge. The goal of this Challenge is not to identify a winning group, but rather to advance our general understanding of how to better perform solubility estimations. Because of your work in the area of physical property and ADME calculations and predictions, we would like to encourage you to consider being a participant in this Solubility Prediction Challenge. All predictions are due 8 weeks from the release date, July 15, 2008, of the manuscript as part of the JCIM ASAP and the initial posting of the Challenge announcement on the JCIM homepage; that is, no later than Friday, September, 19, 2008. Participants are to provide a five letter contestant code name which will be used in reporting the results of the Challenge. No actual names of the participants will be published with the results of the Challenge. Additional details and rules of the Challenge are given in the Challenge announcement on the JCIM homepage beginning July 15, 2008. Sincerely, The JCIM Editors Journal of Chemical Information and Modeling Professor William L. Jorgensen, Editor in Chief Yale University Department of Chemistry P. O. Box 208107 New Haven, CT 06520-8107 Phone: 203-432-4118 Fax: 202-513-8628 E-mail: eic:_:jcim.acs.org From owner-chemistry@ccl.net Wed Jul 30 12:43:01 2008 From: "Michael Krein kreinm2(0)rpi.edu" To: CCL Subject: CCL:G: GAUSSIAN and Wavefuncions Message-Id: <-37452-080730113525-14330-idjr5HF6EhHiYKDiQm8/BQ..server.ccl.net> X-Original-From: Michael Krein Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Wed, 30 Jul 2008 10:33:16 -0400 Mime-Version: 1.0 (Apple Message framework v926) Sent to CCL by: Michael Krein [kreinm2()rpi.edu] Alcides, Add `OUT=WFN` to your routecard, And following the coordinate section of the gaussian job, add the filename of the .wfn file you want to write out. An example might be: -- #HF/6-31G* OUT=WFN Test Job 0 1 ...coordinate section... filename.wfn --- Hope this helps. Cheers, -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- Michael Krein Breneman Research Group Rensselaer Exploratory Center for Cheminformatics Research Rensselaer Polytechnic Institute -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- On Jul 30, 2008, at 6:55 AM, Alcides Simao alsimao]~[gmail.com wrote: > Hello All! > > How can i make GAUSSIAN to punch a wavefunction (.wfn) file? I need > this in order to use the AIM2000 package! > > Thank you very much! > > All the best, > > Alcides From owner-chemistry@ccl.net Wed Jul 30 13:18:00 2008 From: "Sergio Emanuel Galembeck segalemb**usp.br" To: CCL Subject: CCL:G: GAUSSIAN and Wavefuncions Message-Id: <-37453-080730120139-28589-yRCj2oqtxZrD5sIMAf7XCA|*|server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Wed, 30 Jul 2008 12:01:26 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb~!~usp.br] Dear Alcides, # method/basis output=wfn 6d 10f comment 0 1 geometry molecule.wfn Hope this help you, Sergio Galembeck Citando "Alcides Simao alsimao]~[gmail.com" : > Hello All! > > How can i make GAUSSIAN to punch a wavefunction (.wfn) file? I need this in > order to use the AIM2000 package! > > Thank you very much! > > All the best, > > Alcides > From owner-chemistry@ccl.net Wed Jul 30 13:52:01 2008 From: "William F. Coleman wcoleman^-^wellesley.edu" To: CCL Subject: CCL: C&E News article Message-Id: <-37454-080730130301-32665-Pz8wOHYgfJQn7t7vbQMueA|-|server.ccl.net> X-Original-From: "William F. Coleman" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Wed, 30 Jul 2008 12:29:26 -0400 MIME-Version: 1.0 Sent to CCL by: "William F. Coleman" [wcoleman=-=wellesley.edu] "CCL Subscribers" on Wednesday, July 30, 2008 at 8:54 AM -0400 wrote: >My apologies for this, but could someone remind me in which very recent >issue of C&E News was there an article discussing theoretical methods, >and I think DFT? It is in the June 30 edition. Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 on leave 2007-08 - please contact via email only wcoleman]|[wellesley.edu www.wellesley.edu/Chemistry/colemanw.html Editor, JCE WebWare and JCE Featured Molecules http://www.jce.divched.org/JCEDLib/WebWare/ http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html From owner-chemistry@ccl.net Wed Jul 30 14:28:01 2008 From: "John Sears john.sears_-_chemistry.gatech.edu" To: CCL Subject: CCL: C&E News article Message-Id: <-37455-080730124433-16632-SOUF4UOYovywegismmIGXQ{=}server.ccl.net> X-Original-From: John Sears Content-type: multipart/alternative; boundary="B_3300263623_145356180" Date: Wed, 30 Jul 2008 11:53:42 -0400 Mime-version: 1.0 Sent to CCL by: John Sears [john.sears##chemistry.gatech.edu] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3300263623_145356180 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable John I=B9m not sure which article you are referring to, probably this one. =B3Battle of the Functionals=B2 from vol 86, no 26 (June 30, 2008) pp 34-37. Regards John On 7/30/08 8:54 AM, "John McKelvey jmmckel * gmail.com" wrote: > My apologies for this, but could someone remind me in which very recent i= ssue > of C&E News was there an article discussing theoretical methods, and I th= ink > DFT? >=20 > Thanks! >=20 >=20 > John McKelvey >=20 --=20 John S. Sears Post-Doctoral Research Associate Center for Computational Molecular Science and Technology Center for Organic Photonics and Electronics School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta, GA 30332-0400 Office: MS&E 4202 O Phone: (678) 416-0362 Email: john.sears..chemistry.gatech.edu --B_3300263623_145356180 Content-type: text/html; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable Re: CCL: C&E News article John
I’m not sure which article you are referring to, probably this one. “Battle of the Functionals” from vol 86, no 26 (June 30, 2008) = pp 34-37.
Regards
John



On 7/30/08 8:54 AM, "John McKelvey jmmckel * gmail.com" <owner-chemistry..ccl.net> wrote:

<= SPAN STYLE=3D'font-size:11pt'>My apologies for this, but could someone remind = me in which very recent issue of C&E News was there an article discussin= g theoretical methods, and I think DFT?

Thanks!


John McKelvey

=
--
John S. Sears
Post-Doctoral Research Associate
Center for Computational Molecular Science and Technology
Center for Organic Photonics and Electronics
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: MS&E 4202 O
Phone: (678) 416-0362
Email: john.sears..chemistry.gatec= h.edu
 --B_3300263623_145356180-- From owner-chemistry@ccl.net Wed Jul 30 15:03:01 2008 From: "Tobias Kraemer tobiask]|[chem.gla.ac.uk" To: CCL Subject: CCL:G: GAUSSIAN and Wavefuncions Message-Id: <-37456-080730114523-21313-ttpvJCbchIGac3BQn+J/7g.@.server.ccl.net> X-Original-From: Tobias Kraemer Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 30 Jul 2008 16:45:14 +0100 MIME-Version: 1.0 Sent to CCL by: Tobias Kraemer [tobiask a chem.gla.ac.uk] Hello Alcides... > How can i make GAUSSIAN to punch a wavefunction (.wfn) file? I need > this in order to use the AIM2000 package! In the route section of your input file include the keyword OUTPUT=WFN. Then, after the molecule specification, define the name for the .wfn-file to be created, i.e. "filename.wfn". Make sure you leave a blank line between the last line of the molecule coordinates and this line. regards Tobi From owner-chemistry@ccl.net Wed Jul 30 15:37:00 2008 From: "John McKelvey jmmckel|gmail.com" To: CCL Subject: CCL: C&E News article Message-Id: <-37457-080730150929-14838-rkNcuERPBErIcNgvPyaFjg:server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_61420_30186830.1217444956297" Date: Wed, 30 Jul 2008 15:09:16 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel(~)gmail.com] ------=_Part_61420_30186830.1217444956297 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Thanks to Wm Coleman, John Sears, and Kerwin Dobbs!!! John On Wed, Jul 30, 2008 at 3:05 PM, John McKelvey wrote: > Thanks to all for the reference! > > John > > > On Wed, Jul 30, 2008 at 12:29 PM, William F. Coleman wcoleman^-^ > wellesley.edu wrote: > >> >> Sent to CCL by: "William F. Coleman" [wcoleman=-=wellesley.edu] >> "CCL Subscribers" on Wednesday, July 30, 2008 at >> 8:54 >> AM -0400 wrote: >> >My apologies for this, but could someone remind me in which very recent >> >issue of C&E News was there an article discussing theoretical methods, >> >and I think DFT? >> >> It is in the June 30 edition. >> >> Cheers, >> >> Flick >> _______________ >> William F. Coleman >> Professor of Chemistry >> Wellesley College >> Wellesley MA 02481 >> >> on leave 2007-08 - please contact via email only >> wcoleman-*-wellesley.edu >> >> www.wellesley.edu/Chemistry/colemanw.html >> >> Editor, JCE WebWare and JCE Featured Molecules >> http://www.jce.divched.org/JCEDLib/WebWare/ >> http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html>> >> >> > ------=_Part_61420_30186830.1217444956297 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Thanks to Wm Coleman, John Sears, and Kerwin Dobbs!!!

John

On Wed, Jul 30, 2008 at 3:05 PM, John McKelvey <jmmckel|gmail.com> wrote:
Thanks to all for the reference!

John


On Wed, Jul 30, 2008 at 12:29 PM, William F. Coleman wcoleman^-^wellesley.edu <owner-chemistry|ccl.net> wrote:

Sent to CCL by: "William F. Coleman" [wcoleman=-=wellesley.edu]
"CCL Subscribers" <chemistry-*-ccl.net> on Wednesday, July 30, 2008 at 8:54
AM -0400 wrote:
>My apologies for this, but could someone remind me in which very recent
>issue of C&E News was there an article discussing theoretical methods,
>and I think DFT?

It is in the June 30 edition.

Cheers,

Flick
_______________
William F. Coleman
Professor of Chemistry
Wellesley College
Wellesley MA 02481

on leave 2007-08 - please contact via email only
wcoleman-*-wellesley.edu

www.wellesley.edu/Chemistry/colemanw.html

Editor, JCE WebWare and JCE Featured Molecules
http://www.jce.divched.org/JCEDLib/WebWare/
http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html



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------=_Part_61420_30186830.1217444956297-- From owner-chemistry@ccl.net Wed Jul 30 23:23:01 2008 From: "Sue L chsue2004:yahoo.com" To: CCL Subject: CCL:G: Locating a broken-symmetry singlet state in Gaussian Message-Id: <-37458-080730232111-16519-bFQrZCGGMdMn51hbM5GiaQ===server.ccl.net> X-Original-From: "Sue L" Date: Wed, 30 Jul 2008 23:21:07 -0400 Sent to CCL by: "Sue L" [chsue2004|,|yahoo.com] Hello, Is it necessary to put a keyword guess=mix, in order to locate a broken-symmetry singlet state in Gaussian? If the molecule contains a symmetry, in which the singly occupied alpha and beta orbitals are in different symmetry, there is no need to put that keyword? Many thanks, Sue From owner-chemistry@ccl.net Wed Jul 30 23:57:00 2008 From: "Shuzhi Wang Shuzhi.Wang-*-Colorado.EDU" To: CCL Subject: CCL: C&E News article Message-Id: <-37459-080730132243-15224-kRG7DdBcEc1UcAcgHrri9w**server.ccl.net> X-Original-From: Shuzhi Wang Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 30 Jul 2008 10:46:23 -0600 MIME-Version: 1.0 Sent to CCL by: Shuzhi Wang [Shuzhi.Wang:+:Colorado.EDU] That article is on the June 30 issue. John McKelvey jmmckel * gmail.com wrote: > My apologies for this, but could someone remind me in which very > recent issue of C&E News was there an article discussing theoretical > methods, and I think DFT? > > Thanks! > > > John McKelvey