From owner-chemistry@ccl.net Tue Dec 19 03:44:00 2006 From: "Andreas Klamt klamt,cosmologic.de" To: CCL Subject: CCL:G: Solvant model for Toluene Message-Id: <-33281-061219024926-11110-qc6mGLtWiVMCN/s3fG5ieA__server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15 Date: Tue, 19 Dec 2006 07:53:31 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt(_)cosmologic.de] Dear Young, finally it depends on what you want to calculate. I am convinced that COSMO-RS is the thermodynamically most consistent way to treat all equilibrium thermodynamic properties of molecules in such pure and mixed solvents and at variable temperature. But be aware, that the COSMO-RS keyword in G03 (which has been removed in the latest subrelease by the editor of Gaussian) does not perform COSMO-RS, but just sets the parameters of C-PCM in a way that it produces COSMO files which can be used in our COSMO-RS (COSMOtherm) program. Don't mix that up with COSMO-RS itself! Regards Andreas Young Leh youngleh._._.gmail.com schrieb: > Sent to CCL by: "Young Leh" [youngleh[-]gmail.com] > Dear CCLer, > > I am new to solvant system and would like to conduct a calculation with Gaussian. Could somebody please recommend some good solvant model for Toluene? It sounds to me PCM < IPCM < COSMO < COSMORS. Is there anything else that works better. > > Young Leh> > > > > > -- ----------------------------------------------------------------------------- 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 ----------------------------------------------------------------------------- From owner-chemistry@ccl.net Tue Dec 19 05:36:00 2006 From: "Uwe Huniar uwe.huniar]=[cosmologic.de" To: CCL Subject: CCL:G: Charge distribution in the first excited state Message-Id: <-33282-061219053204-26975-qqY0Umpk3TcOlkChLG/bwg+*+server.ccl.net> X-Original-From: Uwe Huniar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15 Date: Tue, 19 Dec 2006 10:40:04 +0100 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [uwe.huniar/a\cosmologic.de] Dear Solveig, if population analysis does not work when doing TDDFT calculations with the tools you have, you could use Turbomole for that purpose - it does TDDFT energies, gradients (analytically), and properties like population analysis. The Chemistry department of the University of Copenhagen has a Turbomole license, so you can use it right away. If you do not know how, please send me an email off-list. Regards, Uwe > No, TD does not work with Density currently. > > On 12/7/06, Shobe, David David.Shobe{:}sud-chemie.com < > owner-chemistry^^ccl.net> wrote: >> Sent to CCL by: "Shobe, David" [David.Shobe^^sud-chemie.com] >> Use "CIS(Root=3DN,...) Density=3DCurrent" along with the keywords for you= > r >> favorite charge analysis method. I assume this works with "TD(Root=3DN,.= > ." >> as well. >> >> Regards, >> --David Shobe >> S=FCd-Chemie, Inc. >> >> Don't bother flaming me: I'm behind a firewall. >> >> -----Original Message----- >>> From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net] >> Sent: Thursday, December 07, 2006 7:48 AM >> To: Shobe, David >> Subject: CCL:G: Charge distribution in the first excited state >> >> Sent to CCL by: "Solveig Gaarn Olesen" [solveig_g_o,hotmail.com] I am >> looking at phenols in the first excited state, as it is known that phenol >> are more acidic in the excited state than in the ground state. With an >> appropiate acceptor in the molecule an intramolecular hydrogen transfer c= > an >> take place in the excited state. >> To investigate this I wish to look at the partial charges in the first >> excited state using Gaussian. Does anyone know how this can be done? >> Thanks! >> Solveig Gaarn Olesen >> Copenhagen University >> Universitetsparken 5, 416 >> 2100 Copenhagen >> Denmark >> solveig_g_o|*|hotmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageh= > ttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtT= > his >> e-mail message may contain confidential and / or privileged information. = > If >> you are not an addressee or otherwise authorized to receive this message, >> you should not use, copy, disclose or take any action based on this e-mai= > l >> or any information contained in the message. If you have received this >> material in error, please advise the sender immediately by reply e-mail a= > nd >> delete this message. >> Thank you. >> >> >> >> -=3D This is automatically added to each message by the mailing script = > =3D-> >> >> > > ------=_Part_51161_19042467.1165507442011 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > No, TD does not work with Density currently.

ail_quote">On 12/7/06, Shobe, David David.Sho= > be{:}sud-chemie.com <owne= > r-chemistry^^ccl.net > > wrote:
t: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1= > ex;">Sent to CCL by: "Shobe, David" [David.Shobe^^sud-chemie.com] >
Use "CIS(Root=3DN,...) Density=3DCurrent" along with the keyw= > ords for your favorite charge analysis method.  I assume this wor= > ks with "TD(Root=3DN,..." as well.

Regards,
--David Sho= > be
  S=FCd-Chemie, Inc. >

Don't bother flaming me: I'm behind a firewall.

-----Origina= > l Message-----
> From: owner-chemistry^^^ccl.net [mailto: ailto:owner-chemistry^^^ccl.net">owner-chemistry^^^ccl.net]
Sent: Th= > ursday, December 07, 2006 7:48 AM >
To: Shobe, David
Subject: CCL:G: Charge distribution in the first ex= > cited state

Sent to CCL by: "Solveig Gaarn  Olesen&qu= > ot; [solveig_g_o,hotmail.com] I am looki= > ng at phenols in the first excited state, as it is known that phenol are mo= > re acidic in the excited state than in the ground state. With an appropiate= > acceptor in the molecule an intramolecular hydrogen transfer can take plac= > e in the excited state. >
To investigate this I wish to look at the partial charges in the first = > excited state using Gaussian. Does anyone know how this can be done?
Tha= > nks!
Solveig Gaarn Olesen
Copenhagen University
Universitetsparken= > 5, 416 >
2100 Copenhagen
Denmark
solveig_g_o|*|hotmail.comhttp://www.ccl.n= > et/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml=This e-mail message may contain confidential= > and / or privileged information. If you are not an addressee or otherwise = > authorized to receive this message, you should not use, copy, disclose or t= > ake any action based on this e-mail or any information contained in the mes= > sage. If you have received this material in error, please advise the sender= > immediately by reply e-mail and delete this message. >
Thank you.



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> > ------=_Part_51161_19042467.1165507442011--> > > > -- ------------------------------------------------------------------------------ Dr. Uwe Huniar COSMOlogic GmbH&Co.KG Burscheider Str. 515 D-51381 Leverkusen Germany Tel. +49 - 2171 - 36 36 65 Fax +49 - 2171 - 73 16 89 EMail: uwe.huniar^cosmologic.de turbomole^cosmologic.de info^turbomole.com From owner-chemistry@ccl.net Tue Dec 19 10:53:01 2006 From: "aa aa|-|chemaxon.hu" To: CCL Subject: CCL: ChemAxon 2007 UGM - June 13-14, Budapest, Hungary - Mark your calendars Message-Id: <-33283-061219104615-5859-PFxl7IkLy+3yiAjOygUEsg**server.ccl.net> X-Original-From: aa Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 19 Dec 2006 09:56:29 -0500 MIME-Version: 1.0 Sent to CCL by: aa [aa%a%chemaxon.hu] Good day, We ask you to mark your calendars for the 3rd annual ChemAxon User Group Meeting to be held in Budapest, Hungary. The meeting will take place between June 13th and 14th with training and workshop sessions on Tuesday 12th, immediately prior to the meeting. The call for papers will open early next year We look forward to welcoming you next June Seasons greetings and best regards for the new year Alex -- Alex Allardyce Dir. Marketing, ChemAxon Cell-US: 1-857-544-0541 skype: alex_allardyce From owner-chemistry@ccl.net Tue Dec 19 18:40:00 2006 From: "hocquet|a|ccr.jussieu.fr" To: CCL Subject: CCL: hydrogen bonds AIM Message-Id: <-33285-061219150021-8140-WbEX8TpzIVGdIn2kX85gqQ*server.ccl.net> X-Original-From: hocquet*|*ccr.jussieu.fr Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 19 Dec 2006 20:03:26 +0100 MIME-Version: 1.0 Sent to CCL by: hocquet]=[ccr.jussieu.fr My main concern about bond critical points is not the fact that "there cannot be a bond without a bond critical point", my issue is that there are too often too many bond critical points in an electronic density topology, and too many of them are just artefacts and not "evidence for the presence of a bond". i agree that Popelier's criteria can be judged as vague (and basis set dependent), but the very presence of bond paths is itself basis set dependent and not unique. Therefore, (and this is the credit to Popelier's approach), there is need for a deeper approach to bonding that the mere observation of a bond critical point in electronic density topology. Sorry if my messages are not clear enough (english is not my mother tongue). Yours, *********************************************** Alexandre Hocquet Ecole Européenne d'Ingénieurs en Génie des Matériaux 6, rue Bastien Lepage 54010 Nancy Cedex Alexandre.Hocquet,,eeigm.inpl-nancy.fr http://www.eeigm.inpl-nancy.fr/~hocque23/hocquet.htm ***********************************************