From owner-chemistry@ccl.net Sun May 11 04:35:00 2008 From: "Andreas Klamt klamt(!)cosmologic.de" To: CCL Subject: CCL:G: Solute radius for the SCRF calculation Message-Id: <-36933-080509111635-15901-TG2+hfTb0BVGEE5Z/JcNBA : server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 09 May 2008 16:24:29 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt%x%cosmologic.de] Dear Rishi, spherical cavities are good for spherical molecules, and for nothing else. Even for them there is no "right" radius definable from first principle. This is even more true for non-spherical molecules. Consider the Onsager model as a historical model from a time, when analytical expression were required. Nowadays you should use molecular shaped SCRF models. For them there is still some ambiguity in the definition of the cavities, but at least they come quite a bit closer to some "right" physics. And finally don't forget that the entire dielectric continuum concept is a crude approximation! Andreas Rishi Pandey rish.iisc*|*gmail.com schrieb: > Sent to CCL by: "Rishi Pandey" [rish.iisc||gmail.com] > Dear all, > I want to perform some SFRF calculations using Onsager model(Gaussian 03 program).Calculation requires the solute radius in the gas phase which can be calculated using Volume keyword.I run a Volume job thrice starting from the identical input as well as the job setup(basis set-b3lyp-6311g**).I got three diffrent solute radai.I wonder how can I find out which one is the right one. > > I will heartly appreciate for anykind of suggestions. > > Regards > Rishi> > > > > -- -------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt**cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------- Please note our COSMO-RS Symposium in 2009 (For details see: http://www.cosmologic.de/Symposium/symposium.html) From owner-chemistry@ccl.net Sun May 11 05:24:00 2008 From: "VITORGE Pierre 094605 Pierre.VITORGE _ cea.fr" To: CCL Subject: CCL: Maximum Force Message-Id: <-36934-080511040822-29301-c6ALrj/CA4OxMQHqHT4q1A]=[server.ccl.net> X-Original-From: "VITORGE Pierre 094605" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Sun, 11 May 2008 08:43:23 +0200 MIME-Version: 1.0 Sent to CCL by: "VITORGE Pierre 094605" [Pierre.VITORGE ~ cea.fr] Changing the starting geometries for more realistic ones, might be the = problem --=20 Pierre Vitorge http://www.vitorge.name -----Message d'origine----- De=A0: owner-chemistry{}ccl.net [mailto:owner-chemistry{}ccl.net]=20 Envoy=E9=A0: samedi 10 mai 2008 10:26 =C0=A0: VITORGE Pierre Objet=A0: CCL: Maximum Force Sent to CCL by: "Ali S" [alsa38 ~~ gmail.com] Dear CCL Subscribers =20 I have a problem in the optimization. I want to optimize two monomer ( = inorganic-organic compound with 50 atoms of C, H, N, Cl and Sn) that = these intreact with each other by strong hydrogen bonding. These = monomers have the same structure.=20 In the process of optimization (RHF/6-31G) the value of Maximum force is = up (>9.9999 that appears ********). Can you help me about this? Thanks a lot for your attention. -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun May 11 21:47:01 2008 From: "Seth Olsen s.olsen1 * uq.edu.au" To: CCL Subject: CCL: How convert gamess orbitals to molpro orbitals Message-Id: <-36935-080511213030-8877-F8MrUIawu1/bKScXRlizng * server.ccl.net> X-Original-From: Seth Olsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 12 May 2008 11:00:38 +1000 MIME-Version: 1.0 Sent to CCL by: Seth Olsen [s.olsen1- -uq.edu.au] Hi CCL'ers, This is not quite true. ASCII orbitals can be read and written using the MATROP facility. I recommend to any user of MOLPRO that they become familiar with this utility and use it often. In principle, the GAMESS $VEC group could be reformatted to be read in by MOLPRO, though I have never done this myself. Be aware that MOLPRO reorders the atoms and that this may cause confusion to those not familiar with it. Cheers, Seth Jim Kress ccl_nospam ~~ kressworks.com wrote: > Sent to CCL by: "Jim Kress" [ccl_nospam{=}kressworks.com] > Last time I looked, the following was the case: > > 1) GAMESS US does not print MOLPRO orbitals > > 2) even if GAMESS US did print MOLPRO orbitals, MOLPRO doesn't offer a > method for reading them from the input file. > > Jim > > > > >> -----Original Message----- >> From: owner-chemistry]|[ccl.net [mailto:owner-chemistry]|[ccl.net] >> Sent: Friday, May 09, 2008 6:41 AM >> To: Kress, Jim >> Subject: CCL: How convert gamess orbitals to molpro orbitals >> >> >> Sent to CCL by: "Lilianna Bryjko" [lb435.]|[.st-andrews.ac.uk] >> I'm looking for informations if there is any way to convert >> Gamess (US) orbitals to Molpro orbitals. Does maybe Gamess >> (US) have the option to print Molpro format orbitals. >> >> Lilianna Bryjko >> University of St Andrews >> >> >> >> -= 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 May 11 22:22:00 2008 From: "Aimee Lynn Tomlinson altomlinson~!~ngcsu.edu" To: CCL Subject: CCL: TDDFT, HOMO, LUMO, Band Gap Message-Id: <-36936-080511221056-19687-gOj10RHV9tZ2TWi9MXu0wA[*]server.ccl.net> X-Original-From: "Aimee Lynn Tomlinson" Date: Sun, 11 May 2008 22:10:52 -0400 Sent to CCL by: "Aimee Lynn Tomlinson" [altomlinson*ngcsu.edu] I am trying to figure out exactly how the first excited state computed by a TDDFT calculation differs from the difference in energy between the highest Alpha occupied eigenvalue and the lowest Alpha virtual eigenvalue. Any help would be greatly appreciated.