From owner-chemistry@ccl.net Mon Oct 4 01:52:00 2010 From: "Gkourmpis, Thomas Thomas.Gkourmpis+*+borealisgroup.com" To: CCL Subject: CCL:G: clatharte (calc of deltah and deltag; Should I use readisotope option) Message-Id: <-42886-101004015037-19878-/ZbNOpqCyYI5P2UCF4uNiA[a]server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 4 Oct 2010 07:50:17 +0200 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis^^borealisgroup.com] Thakur Hi With respect to your second question I would use the freqchk routine and read the checkpoint file. The only thing you need is a well optimised structure and the relevant checkpoint file. The input line should look something like this %chk=mychk # Freq=(ReadFC,Temperature=value,Pressure=value) Geom=AllCheck This way you can run every combination of pressure and temperature you want. I hope this helps Thomas -----Original Message----- > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com(0)ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com(0)ccl.net] On Behalf Of Raj Thakur Veer meandme_meandme2003%x%yahoo.com Sent: Saturday, October 02, 2010 7:32 AM To: Gkourmpis, Thomas Subject: CCL:G: clatharte (calc of deltah and deltag; Should I use readisotope option) Sent to CCL by: "Raj Thakur Veer" [meandme_meandme2003!=!yahoo.com] Dear CCLers, In a system of clathrate having an entraped guest-gas atom (20 water molecules and 1 noble gas atom in its cage), is this the way to calculate deltaH and deltaG from Gaussian 09 Therochemistry output. deltaH= [Eo+Hcorr (of whole system)] - [Eo+Hcorr (of 20 water molec) + Eo+Hcorr (of guest atom)] Similarly deltaG would be calculated as; deltaG= [Eo+Gcorr (of whole system)] - [Eo+Gcorr (of 20 waer molec) + Eo+Gcorr (of guest atom)] Secondly, in order to calculate thermochemical data at a different temperature then default (298.15 k and 1 atm) in gaussian 09, should I use the readisotope option in gaussian 09 to use my exp. temp and pressure or I can just use freqchk command to extract data at different temp and pressures from checkpoint file I have saved from calculations which originally were done at default gaussian temp of 298k and 1 atm.for instance, if I want to extract data at 0k, 100k and 150k (or else) and 1000 atm. should I use freqchk command in gaussian to extract data at this specific temp and pressure or should i rerun gaussian calc and use readisotope option to specify my exp. temp and pressure. BUt again, should i have to rerun new calc for every temp. and pressure value. I appreciate your help. ~Titanhttp://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 Oct 4 05:16:00 2010 From: "Oellien, F (Frank) frank.oellien]|[sp.intervet.com" To: CCL Subject: CCL: GCC2010 - Scientific Agenda online Message-Id: <-42887-101001111543-11335-XTg0WNmpbUjQIHqK0nsZgQ^^^server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 1 Oct 2010 17:15:25 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien() sp.intervet.com] 6th German Conference on Chemoinformatics Hotel 'Der Achtermann', Goslar, Germany 7 - 9 November 2010 Dear Colleagues, The scientific programm for the 6. German Conference on Chemoinformatics (http://www.gdch.de/gcc2010) to be held in Goslar, Germany, November 7 - 9, 2010 is available online: http://www.gdch.de/vas/tagungen/tg/programm5412.pdf Invited Speakers are: * Colleen Fitzpatrick, Identifiers International, Huntington Beach, USA * Gerhard Klebe, University of Marburg, DE * Holger Gohlke, University of Düsseldorf, DE * Jürgen Gmehling, University of Oldenburg, DE * Hans Fraaije, University of Leiden, NL * Wolfang Guba, Roche, Basel, CH * Andrew R. Leach, GSK, Stevenage, UK To register please use the online registration form: http://www.gdch.de/vas/tagungen/tg/5412/anmeldung__e.htm You can still submit Last-Minute Poster until October 9, 2010. Please remember to book a hotel room in the conference hotel. Visit the conference website at www.gdch.de/gcc2010 for more information and for the scientific program. Frank Oellien GDCh CIC Chair Mit freundlichen Grüßen / With kind regards Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien%x%sp.intervet.com Phone: +49 (6130) 948 365 Fax: +49 (6130) 948 517 Home http://www.intervet.com A subsidiary of Merck & Co., Inc., Whitehouse Station, NJ, USA Sitz der Gesellschaft: Schwabenheim Amtsgericht Mainz, HRB 23 166 Geschäftsführer: Dr. Peter Schmid From owner-chemistry@ccl.net Mon Oct 4 05:58:00 2010 From: "osama T Akoubeh dolkeen(_)hotmail.com" To: CCL Subject: CCL: Computing AsMe3 Message-Id: <-42888-101004055118-24442-0mjyulirf3Zh8W4yEwMbzA{}server.ccl.net> X-Original-From: "osama T Akoubeh" Date: Mon, 4 Oct 2010 05:51:17 -0400 Sent to CCL by: "osama T Akoubeh" [dolkeen-#-hotmail.com] I computed the compound AsMe3 " As(CH3)3 " using PM5 and many functional methods to get the enthalpy of formation , entropy at various temperature to study its behavior reaction The literature values 2.8kcal/mol from CRC handbook which refers to "J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," The value from Chemkin data base is 2,9kcal/mol , the difference between both will make the reaction Gibbs favorable at 2.8 and not at 2.9 kcal/mol I computed the compound using PM5 methaod anf got 3.2118 kcal/mol what functional method you suggest to get 2.8 even I tested B88-PW91 with no good results Appreciating kind assistance From owner-chemistry@ccl.net Mon Oct 4 06:32:00 2010 From: "Miko Felix mfx=mmqc.org" To: CCL Subject: CCL:G: G03 checkpoint file of ONIOM Message-Id: <-42889-101004054656-15055-0sEyjj/EU0Is84zfAmI13w(-)server.ccl.net> X-Original-From: "Miko Felix" Date: Mon, 4 Oct 2010 05:46:55 -0400 Sent to CCL by: "Miko Felix" [mfx(-)mmqc.org] Dear CCLers, has anyone ever tried to get the formatted checkpoint file in G03 out of the ONIOM calculation? The following command: GAUSS_MEMDEF=9000000 formchk pro-ext-recalc.gjf.chk pro-ext-recalc.gjf.fchk gives in the output only MM-part. (GAUSS_MEMDEF is required, otherwise formchk will segfault) The header then looks like this: .. FOpt ONIOM(B3LYP/6-31G(d):AMBER/ZDO) Mixed Number of atoms I 2048 Charge I 0 Multiplicity I 2 Number of electrons I 0 Number of alpha electrons I 0 Number of beta electrons I 0 Number of basis functions I 0 Number of independant functions I 0 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 How do I get the formatted checkpoint file with the QM-region inside? I could not find any information nor hints in Gaussian manual. Thanks, MFX From owner-chemistry@ccl.net Mon Oct 4 07:07:00 2010 From: "Stan van Gisbergen vangisbergen###scm.com" To: CCL Subject: CCL: Amsterdam Density Functional (ADF) software, version ADF2010 released Message-Id: <-42890-101004064300-25662-B4jnB1a3r92AZNFFflyiRw[]server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-474-791602208 Date: Mon, 4 Oct 2010 12:42:43 +0200 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Stan van Gisbergen [vangisbergen!=!scm.com] --Apple-Mail-474-791602208 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Dear CCL subscribers, SCM proudly announces a new major release, ADF2010, of its Slater- based LCAO codes for molecular (ADF) and periodic (BAND) DFT calculations. Both programs support all elements in the periodic table, can include spin-orbit coupling self-consistently, offer a broad range of spectroscopic properties, and are popular for structure and reactivity, as well as chemical analysis studies. The post-ADF COSMO-RS module predicts thermodynamic properties of mixed fluids. Graphical interfaces make the codes easy to learn and use, and are supported on all major computer platforms (Windows, Mac, Linux, UNIX). The codes use linear scaling techniques and scale well in parallel, so you can handle large molecules and unit cells. A brief summary of new features: * Spectroscopy: excited state gradients, Franck-Condon vibronic effects, (resonance) VROA, selected range of excitations, NMR for solids * Solvation effects: COSMO for periodic structures, 3D-RISM in ADF * COSMO-RS database: 1800 precalculated standard solvents for fast thermodynamic property calculations * Studying Potential Energy Surfaces: TSRC transition state search, ADIIS SCF convergence method, improved delocalized optimizer, Grimme's DFT-D3 dispersion corrected xc functionals * Efficiency: various speed ups in BAND, shared-memory library enables jobs previously limited by the memory per core More details: http://www.scm.com/News/ADF2010.html Our free 30-day trial contains full functionality as well as support. Sign up now at: http://www.scm.com/trial Best regards, Stan van Gisbergen, on behalf of the SCM team. Dr. S.J.A. van Gisbergen Chief Executive Officer Scientific Computing & Modelling NV Theoretical Chemistry, Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands vangisbergen/./scm.com http://www.scm.com T: +31-20-5987626 F: +31-20-5987629 --Apple-Mail-474-791602208 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=US-ASCII
Dear CCL = subscribers,

SCM proudly announces a new major release, ADF2010, of = its Slater-based LCAO codes for molecular (ADF) and periodic (BAND) DFT = calculations.  
Both = programs support all elements in the periodic table, can include = spin-orbit coupling self-consistently, offer a broad range of = spectroscopic properties,
and are = popular for structure and reactivity, as well as chemical analysis = studies. The post-ADF COSMO-RS module predicts thermodynamic = properties of mixed fluids. 
Graphical = interfaces make the codes easy to learn and use, and are supported on = all major computer platforms (Windows, Mac, Linux, = UNIX). 
The codes use linear scaling = techniques and scale well in parallel, so you can handle large molecules = and unit cells.  

A brief summary of new features:
* Spectroscopy: excited state gradients, Franck-Condon = vibronic effects, (resonance) VROA, selected range of = excitations, NMR for solids
* = Solvation effects: COSMO for periodic structures, 3D-RISM in = ADF
* COSMO-RS database: 1800 = precalculated standard solvents for fast thermodynamic property = calculations
* Studying Potential Energy = Surfaces: TSRC transition state search, ADIIS SCF convergence method, = improved delocalized optimizer, Grimme's DFT-D3 dispersion corrected xc = functionals
* Efficiency: various speed = ups in BAND, shared-memory library enables jobs previously limited by = the memory per core

Our free 30-day trial = contains full functionality as well as support. Sign up now at: http://www.scm.com/trial

Best = regards,
Stan van Gisbergen, on = behalf of the SCM team.

Dr. S.J.A. van Gisbergen
Chief Executive Officer
De = Boelelaan 1083
1081 HV Amsterdam
The Netherlands         =                     =    
T: +31-20-5987626    
F: +31-20-5987629

= --Apple-Mail-474-791602208-- From owner-chemistry@ccl.net Mon Oct 4 07:43:00 2010 From: "Gerald Knizia knizia|,|theochem.uni-stuttgart.de" To: CCL Subject: CCL: Computing AsMe3 Message-Id: <-42891-101004071306-2978-28jAhrJ5nLTlKcgrUUhRcQ=server.ccl.net> X-Original-From: Gerald Knizia Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 4 Oct 2010 13:13:00 +0200 MIME-Version: 1.0 Sent to CCL by: Gerald Knizia [knizia---theochem.uni-stuttgart.de] On Monday 04 October 2010 11:51, osama T Akoubeh dolkeen(_)hotmail.com wrote: > I computed the compound AsMe3 " As(CH3)3 " using PM5 and many functional > methods to get the enthalpy of formation , entropy at various temperature > to study its behavior reaction [..] > > The value from Chemkin data base is 2,9kcal/mol , the difference between > both will make the reaction Gibbs favorable at 2.8 and not at 2.9 kcal/mol > > I computed the compound using PM5 methaod anf got 3.2118 kcal/mol what > functional method you suggest to get 2.8 even I tested B88-PW91 with no > good results This kind of accuracy is far beyond what you could possibly expect from any DFT or semiempirical method. In fact, I doubt that there currently are any computational methods capable of achieving this kind of accuracy for this system, not even for the electronic part alone. The least you'd need to even get reliably into the 1kJ/mol accuracy range is a compound method (like W4 or HEAT) which includes at least a CCSDT(Q) calculation and additionally a F12 or CBS[45] (better CBS[56]) calculation of the CCSD(T) basis set limit. My patience would certainly not be sufficient to do a CCSDT(Q) calculation on such a system. -- Gerald Knizia From owner-chemistry@ccl.net Mon Oct 4 08:53:00 2010 From: "Eduard Matito ematito:_:gmail.com" To: CCL Subject: CCL: Error message from AIM2000 Message-Id: <-42892-101004063434-16770-7ifhLpRcCvaY1Y8Njd4kVw~~server.ccl.net> X-Original-From: Eduard Matito Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed; delsp=yes Date: Mon, 4 Oct 2010 12:33:35 +0200 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Eduard Matito [ematito~~gmail.com] Are you using functions of high angular momentum (e.g. g, h, etc.)? If recall correctly l=3 was the largest angular momentum allowed in AIMPAC and alike packages, maybe that also extended to AIM2000... Eduard On Oct 1, 2010, at 4:35 PM, Tobias Kraemer tobias.kraemer{=}chem.ox.ac.uk wrote: > > Sent to CCL by: Tobias Kraemer [tobias.kraemer*o*chem.ox.ac.uk] > > > Dear CCLers, > > > I receive the error message "Illegal primitive centre" from the > AIM2000 > program when trying to open a .wfn-file. I never came accross this > before > and would appreciate your comments. I found the same question in the > archive > but as far as I can see there was never an answer to it. > > Thanks in advance > > Tobi > > > -- > _________________________________________ > > dipl.-chem. tobias krämer > department of chemistry > inorganic chemistry laboratory > university of oxford > south parks road > oxford OX1 3QR > united kingdom > > |phone| +44 (0)1865 272 135 > |email| tobias.kraemer],[chem.ox.ac.uk > |email| tobias.kraemer],[linacre.ox.ac.uk > _________________________________________ > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > changehttp://www.ccl.net/chemistry/sub_unsub.shtml> > -- Eduard Matito Postdoctoral researcher Institute of Physics University of Szczecin Wielkopolska 15 70451 Szczecin (Poland) Phone: +48914441436 http://ematito.webs.com From owner-chemistry@ccl.net Mon Oct 4 10:28:00 2010 From: "John McKelvey jmmckel{}gmail.com" To: CCL Subject: CCL: Computing AsMe3 Message-Id: <-42893-101004093044-23518-VDZzTojmaUSjWlO/7lle6A-#-server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 4 Oct 2010 09:30:37 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel\a/gmail.com] It would be interesting to see what PM6 results would be. John McKelvey On Mon, Oct 4, 2010 at 7:13 AM, Gerald Knizia knizia|,|theochem.uni-stuttgart.de wrote: > > Sent to CCL by: Gerald Knizia [knizia---theochem.uni-stuttgart.de] > On Monday 04 October 2010 11:51, osama T Akoubeh dolkeen(_)hotmail.com wrote: >> I computed the compound AsMe3 " As(CH3)3 " using PM5 and many functional >> methods to get the enthalpy of formation , entropy at various temperature >> to study its behavior reaction [..] >> >> The value from Chemkin data base is 2,9kcal/mol , the difference between >> both will make the reaction Gibbs favorable at 2.8 and not at 2.9 kcal/mol >> >> I computed the compound using PM5 methaod anf got 3.2118 kcal/mol what >> functional method you suggest to get 2.8 even I tested B88-PW91 with no >> good results > > This kind of accuracy is far beyond what you could possibly expect from any > DFT or semiempirical method. In fact, I doubt that there currently are any > computational methods capable of achieving this kind of accuracy for this > system, not even for the electronic part alone. >   The least you'd need to even get reliably into the 1kJ/mol accuracy range > is a compound method (like W4 or HEAT) which includes at least a CCSDT(Q) > calculation and additionally a F12 or CBS[45] (better CBS[56]) calculation of > the CCSD(T) basis set limit. My patience would certainly not be sufficient to > do a CCSDT(Q) calculation on such a system. > -- > Gerald Knizia>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel*o*gmail.com From owner-chemistry@ccl.net Mon Oct 4 11:03:00 2010 From: "Tobias Kraemer tobias.kraemer.^.chem.ox.ac.uk" To: CCL Subject: CCL: Error message from AIM2000 Message-Id: <-42894-101004101352-10312-+o5OBk77QXrEBhaqmbbjVg^server.ccl.net> X-Original-From: Tobias Kraemer Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 04 Oct 2010 15:13:27 +0100 MIME-Version: 1.0 Sent to CCL by: Tobias Kraemer [tobias.kraemer/a\chem.ox.ac.uk] Dear Eduard.... thanks for your reply. You're right, the problem was indeed related to this. I've used the def2-TZVPP basis for a Zn atom, which adds a g-function, which caused the problem. Thanks Tobi From owner-chemistry@ccl.net Mon Oct 4 13:13:01 2010 From: "John McKelvey jmmckel^^^gmail.com" To: CCL Subject: CCL: Computing AsMe3 Message-Id: <-42895-101004125417-20818-uHalG+FTxdWSa4tS6x3LWA~~server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 4 Oct 2010 12:54:10 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel * gmail.com] PM6 gives 5.14085 Kcal/Mol John On Mon, Oct 4, 2010 at 9:30 AM, John McKelvey wrote: > It would be interesting to see what PM6 results would be. > > John McKelvey > > On Mon, Oct 4, 2010 at 7:13 AM, Gerald Knizia > knizia|,|theochem.uni-stuttgart.de wrote: >> >> Sent to CCL by: Gerald Knizia [knizia---theochem.uni-stuttgart.de] >> On Monday 04 October 2010 11:51, osama T Akoubeh dolkeen(_)hotmail.com wrote: >>> I computed the compound AsMe3 " As(CH3)3 " using PM5 and many functional >>> methods to get the enthalpy of formation , entropy at various temperature >>> to study its behavior reaction [..] >>> >>> The value from Chemkin data base is 2,9kcal/mol , the difference between >>> both will make the reaction Gibbs favorable at 2.8 and not at 2.9 kcal/mol >>> >>> I computed the compound using PM5 methaod anf got 3.2118 kcal/mol what >>> functional method you suggest to get 2.8 even I tested B88-PW91 with no >>> good results >> >> This kind of accuracy is far beyond what you could possibly expect from any >> DFT or semiempirical method. In fact, I doubt that there currently are any >> computational methods capable of achieving this kind of accuracy for this >> system, not even for the electronic part alone. >>   The least you'd need to even get reliably into the 1kJ/mol accuracy range >> is a compound method (like W4 or HEAT) which includes at least a CCSDT(Q) >> calculation and additionally a F12 or CBS[45] (better CBS[56]) calculation of >> the CCSD(T) basis set limit. My patience would certainly not be sufficient to >> do a CCSDT(Q) calculation on such a system. >> -- >> Gerald Knizia>>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>>      http://www.ccl.net/chemistry/sub_unsub.shtml>>      http://www.ccl.net/spammers.txt>> >> >> > > > > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel=gmail.com > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel=gmail.com From owner-chemistry@ccl.net Mon Oct 4 13:58:01 2010 From: "david.anick+*+rcn.com" To: CCL Subject: CCL:G: clatharte (calc of deltah and deltag; Should I use readisotope option) Message-Id: <-42896-101003193709-15021-S7a3yKuxLRaf6LVUXDvEKQ]-[server.ccl.net> X-Original-From: Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sun, 3 Oct 2010 19:37:03 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: [david.anick{:}rcn.com] Dear Raj, This is not exactly what you asked, but is relevant to your study. It is not as widely known as I'd like it to be, that the specific topological configuration of the clathrate cell matters substantially to E0 and G. In studies like yours it is important to make a deliberate choice of how the H-bonds are ordered in the cage (e.g. to choose a low energy configuration), rather than just come up with any arrangement that satisfies the ice rules. For what I believe is the most up to date study of 5^12 (H2O)20 cages, see D. Anick, J. Chem. Phys. 132, 164311 (2010). As to extracting thermodynamic information at other temperatures, the Gaussian jobname.out file containing the frequencies and normal modes should be enough. There is no need to re-run a Gaussian calculation for each new temperature. Dr. Karl Irikura's perl script "thermo.pl", based on the RRHO model, is commonly used for this purpose. Peace, David Anick ---- Original message ---- >Date: Sat, 2 Oct 2010 01:31:34 -0400 >From: owner-chemistry+david.anick==rcn.com,,ccl.net (on behalf of "Raj Thakur Veer meandme_meandme2003%x%yahoo.com" ) >Subject: CCL:G: clatharte (calc of deltah and deltag; Should I use readisotope option) >To: "Anick, David " > > >Sent to CCL by: "Raj Thakur Veer" [meandme_meandme2003!=!yahoo.com] >Dear CCLers, In a system of clathrate having an entraped guest-gas atom (20 water molecules and 1 noble gas atom in its cage), is this the way to calculate deltaH and deltaG from Gaussian 09 Therochemistry output. >deltaH= [Eo+Hcorr (of whole system)] - [Eo+Hcorr (of 20 water molec) + Eo+Hcorr (of guest atom)] > >Similarly deltaG would be calculated as; > >deltaG= [Eo+Gcorr (of whole system)] - [Eo+Gcorr (of 20 waer molec) + Eo+Gcorr (of guest atom)] > >Secondly, in order to calculate thermochemical data at a different temperature then default (298.15 k and 1 atm) in gaussian 09, should I use the readisotope option in gaussian 09 to use my exp. temp and pressure or I can just use freqchk command to extract data at different temp and pressures from checkpoint file I have saved from calculations which originally were done at default gaussian temp of 298k and 1 atm.for instance, if I want to extract data at 0k, 100k and 150k (or else) and 1000 atm. should I use freqchk command in gaussian to extract data at this specific temp and pressure or should i rerun gaussian calc and use readisotope option to specify my exp. temp and pressure. BUt again, should i have to rerun new calc for every temp. and pressure value. I appreciate your help. > >~Titan> > From owner-chemistry@ccl.net Mon Oct 4 14:33:00 2010 From: "=?ISO-8859-1?Q?Ulf_Ekstr=F6m?= ulfek~~few.vu.nl" To: CCL Subject: CCL: Computing AsMe3 Message-Id: <-42897-101004140744-8678-IHVngzbU4JVZXOCmxO0efg~~server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 4 Oct 2010 20:07:34 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek],[few.vu.nl] >> I computed the compound using PM5 methaod anf got 3.2118 kcal/mol what >> functional method you suggest to get 2.8 even I tested B88-PW91 with no >> good results What do intend to calculate in the end? Of course if you keep trying methods sooner or later something will give you the number 2.8, which will be completely meaningless. Sincerely, Ulf Ekström From owner-chemistry@ccl.net Mon Oct 4 16:31:00 2010 From: "W Flak williamflak::yahoo.com" To: CCL Subject: CCL: Experimental Solvation free energy Message-Id: <-42898-101004162830-3873-kBcj5DeJaf8KcqDlvBZjuQ#server.ccl.net> X-Original-From: "W Flak" Date: Mon, 4 Oct 2010 16:28:29 -0400 Sent to CCL by: "W Flak" [williamflak*|*yahoo.com] Dear CCL It may be not the right place to post my question, so I'd like to apologize firstly for that. I have been searching for the experimental value of the solvation free energy of iodobenzene, but I couldn't find it. I used crossfire software, and many other databases. So, I was wondering if you know where I can find this experimental value, please. Thanks in advance W. Flak From owner-chemistry@ccl.net Mon Oct 4 17:43:01 2010 From: "Bachrach, Steven sbachrac=-=trinity.edu" To: CCL Subject: CCL: Call for presentations: Chemistry and the Internet Message-Id: <-42899-101004141142-14876-I7rmrCuHlO0Y8xZVHakJzg[-]server.ccl.net> X-Original-From: "Bachrach, Steven" Content-Type: multipart/alternative; boundary=0016e65684f66a50c30491ce79f1 Date: Mon, 4 Oct 2010 13:11:33 -0500 MIME-Version: 1.0 Sent to CCL by: "Bachrach, Steven" [sbachrac%%trinity.edu] --0016e65684f66a50c30491ce79f1 Content-Type: text/plain; charset=ISO-8859-1 Call for presentations Session title: Chemistry and the Internet ACS National Meeting #241, Anaheim, CA, Spring March 27-31, 2011 CINF Division The chemical web is now at least 16 years old. This session intends to examine what progress has been made in utilizing the technologies of the internet to facilitate chemical information exchange, chemical publishing, and the way chemists actually perform their science. In particular, the session will focus on future directions and technologies that will continue to change the way chemists work. In addition to the invited talks, the organizers are looking for contributed presentations that examine new applications of the chemical internet. Topic areas might include (but are certainly not restricted to) new databases and tools for access them, new publication technologies, the "Open" movement (including open access, open data and open science), e-commerce, grid and cloud computing, and social networking. Abstracts may be submitted via: http://abstracts.acs.org Submissions will be accepted through Oct. 18, 2010. Please direct questions to the organizers: Steven Bachrach ( sbachrach-.-trinity.edu) and Henry Rzepa (h.rzepa-.-ic.ac.uk) Steven -- Steven Bachrach, Chair Department of Chemistry Trinity University Phone: 210-999-7379 1 Trinity Place Fax: 210-999-7569 San Antonio, TX 78212 email: sbachrach-.-trinity.edu --0016e65684f66a50c30491ce79f1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Call for presentations

Session title:=A0 Chemistry and the Internet

ACS National Meeting #241, Anaheim, CA, Spring March 27-31, 2011

CINF Division

The chemical web is now at least 16 years old. This session intends to=20 examine what progress has been made in utilizing the technologies of the internet to facilitate chemical information exchange, chemical=20 publishing, and the way chemists actually perform their science. In=20 particular, the session will focus on future directions and technologies that will continue to change the way chemists work.

In addition to the invited talks, the organizers are looking for=20 contributed presentations that examine new applications of the chemical=20 internet. Topic areas might include (but are certainly not restricted=20 to) new databases and tools for access them, new publication=20 technologies, the "Open" movement (including open access, open da= ta and=20 open science), e-commerce, grid and cloud computing, and social=20 networking.

Abstracts may be submitted via:
http://abstracts.ac= s.org
Submissions will be accepted through Oct. 18, 2010.

Please direct questions to the organizers: Steven Bachrach (sbachrach-.-trinity.edu) and = Henry Rzepa (h.rzepa-.-= ic.ac.uk)

Steven

--
Steven Bachrach, Chair
Department of Chemistry
Trinity University =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Phone= : 210-999-7379
1 Trinity Place =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= Fax: 210-999-7569
San Antonio, TX 78212 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 email: sbachrach-.-trinity.edu
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