From owner-chemistry@ccl.net Thu Feb 17 01:24:01 2011 From: "sobereva sobjubao%yahoo.com.cn" To: CCL Subject: CCL:G: G09 bug; Small interatomic distances encountered; l202 Message-Id: <-43968-110217011916-6452-RryB+pQfNpTh6+ITqhDQ3g**server.ccl.net> X-Original-From: sobereva Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 17 Feb 2011 14:19:02 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao{:}yahoo.com.cn] Dear Lashgari You can specify "geom=nocrowd" in route section, this keyword can disable distance checking Tian Lu --- On Wed, 2/16/11, Mohsen Lashgari Lashgari*iasbs.ac.ir wrote: > From: Mohsen Lashgari Lashgari*iasbs.ac.ir > Subject: CCL:G: G09 bug; Small interatomic distances encountered; l202 > To: "Lu, Tian " > Date: Wednesday, February 16, 2011, 4:45 PM > > Sent to CCL by: "Mohsen  Lashgari" > [Lashgari-#-iasbs.ac.ir] > Dear all, > > Using G03 (Gaussian 2003), we can carry out B3LYP/LANL2DZ > calculation on the following input: > > Pd       0    > 0.000000    0.000000    0.117043 > H        0        > 0.000000    0.000000    0.382957 > > However, G09 can not do that; the following error message > is printed: > > " Small interatomic distances encountered: >      2    1 2.66D-01 > Atoms too close." (error l202) > > Would you please share me your experience and tell me how I > can overcome this problem via G09! > > Thanks in advance. > > > M. Lashgari (PhD) > Chemistry Department > Institute for Advanced Studies in Basic Sciences (IASBS) > P.O. Box 45195-1159 > Zanjan, IRAN > Phone: +98 241 4153205 > Fax: +98 241 4153232 > > > > -= 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> > E-mail to subscribers: CHEMISTRY^-^ccl.net > or use: >      > > E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net > or use >      >      >      > > > From owner-chemistry@ccl.net Thu Feb 17 05:20:00 2011 From: "Toomas Tamm tt-ccl2-#-yki.ttu.ee" To: CCL Subject: CCL: Desktop computing Message-Id: <-43969-110217051750-27057-JhWwjlqWCtt1pzW7UJYwug^_^server.ccl.net> X-Original-From: Toomas Tamm Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Thu, 17 Feb 2011 12:17:43 +0200 Mime-Version: 1.0 Sent to CCL by: Toomas Tamm [tt-ccl2,+,yki.ttu.ee] On Wed, 2011-02-16 at 17:17 +0100, Daniel Jana dfjana!A!gmail.com wrote: > There will be at best anecdotal evidence for this. I've never heard of > this "higher rpm = sooner death" thingy. In fact 10 kRPM and 15 kRPM > are offered on the enterprise segment and I'd suspect these are not > customers willing to have broken hardware... While buying disks for our servers, I was recently introduced to the fact that disk manufacturers make different disks for diffrent purposes which, on the surface, have exatly the same specifications (size, capacity, RPM), but, if you dig deeper, have subtle differences. For example, in the Seagate product line, 3.5" 7200RPM drives are split into "Barracuda" with 1 in 1E14 error rate and unspecified MTBF (mean time between failures), and "Constellation ES" with 1 in 1E15 error rate and 1.2E6 hours (137 years) MTBF. The latter are considerably more expensive, and also slightly louder - something to consider when building a deskside system. I believe other manufacturers have similar tiers of products. If you really care about your data (such as results of many years of work), you should first of all have backups, but after that you may want to consider different RAID solutions, as well as factors like error rates and MTBF. -- Toomas Tamm e-mail: tt-ccl2 (at) kky . ttu . ee Chair of Inorganic Chemistry voice: INT+372-620-2810 Tallinn University of Technology fax: INT+372-620-2828 Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/ From owner-chemistry@ccl.net Thu Feb 17 05:55:00 2011 From: "quartarolo,,unical.it" To: CCL Subject: CCL:G: G09 bug; Small interatomic distances encountered; l202 Message-Id: <-43970-110217042233-16758-nfHVRPZvFaQYxsq++xsyaw##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: Thu, 17 Feb 2011 10:22:17 +0100 MIME-Version: 1.0 Sent to CCL by: quartarolo**unical.it Dear Mohsen, I think you could interpret the g09 output message also as a way to improve your Pd-H bond length initial guess. Quartarolo Domenico Chemistry Dept,UNICAL (Italy) Quoting "Mohsen Lashgari Lashgari*iasbs.ac.ir" : > > Sent to CCL by: "Mohsen Lashgari" [Lashgari-#-iasbs.ac.ir] > Dear all, > > Using G03 (Gaussian 2003), we can carry out B3LYP/LANL2DZ > calculation on the following input: > > Pd 0 0.000000 0.000000 0.117043 > H 0 0.000000 0.000000 0.382957 > > However, G09 can not do that; the following error message is printed: > > " Small interatomic distances encountered: > 2 1 2.66D-01 > Atoms too close." (error l202) > > Would you please share me your experience and tell me how I can > overcome this problem via G09! > > Thanks in advance. > > > M. Lashgari (PhD) > Chemistry Department > Institute for Advanced Studies in Basic Sciences (IASBS) > P.O. Box 45195-1159 > Zanjan, IRAN > Phone: +98 241 4153205 > Fax: +98 241 4153232> > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. From owner-chemistry@ccl.net Thu Feb 17 07:24:00 2011 From: "Guilherme Cordeiro guilhermecord~~gmail.com" To: CCL Subject: CCL:G: About COSMO files Message-Id: <-43971-110217071134-29059-n1MHFmEV2EcKQBGe4PDqaA(0)server.ccl.net> X-Original-From: "Guilherme Cordeiro" Date: Thu, 17 Feb 2011 07:11:31 -0500 Sent to CCL by: "Guilherme Cordeiro" [guilhermecord]_[gmail.com] Dear Members, I tried to generate a cosmo file by using Gaussian, version G98W. But if failed. Is there a way to generate a *.cosmo file from a Gaussian file like *.out? Thanks in advance. From owner-chemistry@ccl.net Thu Feb 17 07:59:00 2011 From: "adnane lina b_fethi2000%%yahoo.fr" To: CCL Subject: CCL:G: hdc method Message-Id: <-43972-110217031744-31473-vS6wvg2lmmd8TdzBoFhOgw+*+server.ccl.net> X-Original-From: "adnane lina" Date: Thu, 17 Feb 2011 03:17:41 -0500 Sent to CCL by: "adnane lina" [b_fethi2000*yahoo.fr] dear cclesrs, Woul you kindly show me how to generate HDC method in MEP calculations using Gaussian. Sincerly, Adnane. From owner-chemistry@ccl.net Thu Feb 17 08:44:01 2011 From: "Gkourmpis, Thomas Thomas.Gkourmpis++borealisgroup.com" To: CCL Subject: CCL:G: About COSMO files Message-Id: <-43973-110217084235-29853-lm4m9E6xCfCb6hTEWiC5xg%server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 17 Feb 2011 14:42:24 +0100 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis\a/borealisgroup.com] Guilherme Hi I am not sure how to generate the COSMO output directly as it might be disabled as Andreas explained. The only way I can suggest is to generate a PDB file from Gaussian output using the NewZmat routine. COSMO should be able to read in the PDB file (it's a standard format so it should be OK). I hope this helps Thomas -----Original Message----- > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com=ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com=ccl.net] On Behalf Of Guilherme Cordeiro guilhermecord~~gmail.com Sent: Thursday, February 17, 2011 1:12 PM To: Gkourmpis, Thomas Subject: CCL:G: About COSMO files Sent to CCL by: "Guilherme Cordeiro" [guilhermecord]_[gmail.com] Dear Members, I tried to generate a cosmo file by using Gaussian, version G98W. But if failed. Is there a way to generate a *.cosmo file from a Gaussian file like *.out? Thanks in advance.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 Thu Feb 17 09:55:00 2011 From: "Andreas Klamt klamt#,#cosmologic.de" To: CCL Subject: CCL:G: About COSMO files Message-Id: <-43974-110217092323-23765-bw1ZOBd3vWPkFlEC2pXSCg#server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 17 Feb 2011 15:23:14 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt++cosmologic.de] I am afraid that I cannot give you any support for G98 versions, only for the early G03 versions. Sorry Andreas Am 17.02.2011 13:11, schrieb Guilherme Cordeiro guilhermecord~~gmail.com: > Sent to CCL by: "Guilherme Cordeiro" [guilhermecord]_[gmail.com] > Dear Members, > > I tried to generate a cosmo file by using Gaussian, version G98W. But if failed. Is there a way to generate a *.cosmo file from a Gaussian file like *.out? > > Thanks in advance.> > > -- PD. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH& Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt::cosmologic.de web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Thu Feb 17 10:30:00 2011 From: "David Gallagher gallagher.da#,#gmail.com" To: CCL Subject: CCL:G: About COSMO files Message-Id: <-43975-110217100146-28506-qzFFuZun6ljxCMdoSjQp5w|a|server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary=00032557635a6fa249049c7bac54 Date: Thu, 17 Feb 2011 07:01:34 -0800 MIME-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da]*[gmail.com] --00032557635a6fa249049c7bac54 Content-Type: text/plain; charset=ISO-8859-1 The versions of Gaussian that can create COSMO files (for input into COSMOtherm/COSMO-RS), along with alternative methods for making COSMO files, are listed at http://www.cacheresearch.com/cosmo.html#cl-sales . (under *COSMOtherm prerequisites*). David Gallagher CACheResearch.com On Thu, Feb 17, 2011 at 4:11 AM, Guilherme Cordeiro guilhermecord~~gmail.com wrote: > > Sent to CCL by: "Guilherme Cordeiro" [guilhermecord]_[gmail.com] > Dear Members, > > I tried to generate a cosmo file by using Gaussian, version G98W. But if > failed. Is there a way to generate a *.cosmo file from a Gaussian file like > *.out? > > Thanks in advance.> > > --00032557635a6fa249049c7bac54 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable The versions of Gaussian that can create COSMO files (for input into COSMOt= herm/COSMO-RS), along with alternative methods for making COSMO files, are = listed at=A0ht= tp://www.cacheresearch.com/cosmo.html#cl-sales=A0. (under=A0COSMOtherm prerequisites).

= David Gallagher
CACheResearch.com
=

On Thu, Feb 17, 2011 at 4:11 AM, = Guilherme Cordeiro guilhermecord~~gmail.com <owner-ch= emistry],[ccl.net> wrote:

Sent to CCL by: "Guilherme =A0Cordeiro" [guilhermecord]_[gmail.com]
Dear Members,

I tried to generate a cosmo file by using Gaussian, version G98W. But if fa= iled. Is there a way to generate a *.cosmo file from a Gaussian file like *= .out?

Thanks in advance.



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--00032557635a6fa249049c7bac54-- From owner-chemistry@ccl.net Thu Feb 17 11:33:01 2011 From: "Jamie Platts platts(a)cardiff.ac.uk" To: CCL Subject: CCL: MGMS Silver Jubilee Prize - Call for Nominations Message-Id: <-43976-110217112333-31982-0DlqCL3CwjWzN888pzCA4Q:-:server.ccl.net> X-Original-From: "Jamie Platts" Date: Thu, 17 Feb 2011 11:23:30 -0500 Sent to CCL by: "Jamie Platts" [platts-.-cardiff.ac.uk] 4th MGMS Silver Jubilee Prize To support postdoctoral and young independent researchers, and to recognise our Silver Jubilee, MGMS has established a Silver Jubilee Prize. This is to be awarded to outstanding young researchers in the field. We believe this award will be prestigious and help the continued growth of molecular modelling. Previous winners include Dr. Nick Besley, Dr. Graeme Day, and Dr. Cherif Matta. Nominations are now sought for the 4th Prize, which should be submitted to Membership Secretary, Dr. James Platts ( Platts(-)Cardiff.ac.uk ). The closing date for nominations is March 15th 2011. All aspects of each candidates contributions to the field of molecular modelling and related areas (covering computational molecular science, including the development of methods, scientific hypotheses and insights, research presentations, patents, software and algorithms) will be considered by the Award Committee. Purpose: The purpose of the MGMS Silver Jubilee Prize is to benefit the field of molecular modelling and its research community, and in particular to support young researchers in the field and to increase recognition of MGMS. There are currently very few prizes or awards for young molecular modellers, compared to many awards for more traditional physical chemistry. Eligibility: Researchers (in academia or industry, with or without permanent positions) in molecular modelling, simulation and visualization, with up to 10 years of postdoctoral experience. Nominees should have no more than 10 years of postdoctoral experience in the year of the award. Exceptions due to career breaks may also be considered at the discretion of the Award Committee (any such circumstances should be made clear in the application). Prize: A prize of 500 and a commemorative medal will be awarded to the successful candidate at the discretion of MGMS (if applications of high enough quality are not received, MGMS may decide not to award the Prize in any given year). Nominations: Candidates can be nominated by others or by themselves. An application should consist of: 1. A covering letter nominating the candidate 2. A two-page c.v. of the nominee, including the date of award of their PhD. 3. A list of the nominees publications and other research outputs, with the five most important indicated by asterisks. A very short (one short paragraph maximum) description of the importance of these five pieces of work should be given. 4. A one-page statement from the candidate of his/her achievements and the purposes of their research. 5. Supporting statements from two referees are also required: the nominator or candidate should arrange for the referees statements to be sent directly to the MGMS Membership Secretary. Complete applications should be sent to the Membership Secretary of MGMS, and may be sent electronically. It is the responsibility of the applicant to ensure that all relevant documents are sent to the Secretary by the required date. Criteria: The Award Panel shall decide the Award based on their assessment of the contribution of the candidate to the field of molecular modelling, molecular simulation and molecular graphics (all relevant areas of molecular modelling and related fields); these include the impact of their work; and the potential of the candidate to make further such contributions. This judgement shall be based on published work (articles in refereed journals, books and other publications) and also on other contributions such as computer software, databases and associated technology of benefit to molecular modellers; other indicators of esteem in the research community (research seminars and conference presentations; other awards; participation in the activities of MGMS and other learned societies); activities in publicizing molecular modelling, in increasing public awareness and understanding of the field, and in related education; the recommendations of the Referees; and patents or other related research outputs in molecular modelling. From owner-chemistry@ccl.net Thu Feb 17 13:17:00 2011 From: "Bradley Kenneth Welch bwelch5_-_slu.edu" To: CCL Subject: CCL:G: calculated emission spectra help Message-Id: <-43977-110217131414-24157-wXyCtGP3xji3lkSM5J/xXA(0)server.ccl.net> X-Original-From: "Bradley Kenneth Welch" Date: Thu, 17 Feb 2011 13:14:11 -0500 Sent to CCL by: "Bradley Kenneth Welch" [bwelch5:_:slu.edu] Deal CCL readers, I'm having trouble calculating the emission spectra for some metallocarboranes in the gas phase with Gaussian 09. I know for the absorption part of the spectra you want to run a single point with TDDFT on the ground state equilibrium geometry. I am at a loss on how I would calculate the emission part of the spectra. Bradley Welch Saint Louis University St.Louis, MO Room 218