From owner-chemistry@ccl.net Wed Oct 24 00:10:01 2007 From: "sabry ahmed sabry_ea-,-yahoo.com" To: CCL Subject: CCL: g98:Maximum number of allowed steps Message-Id: <-35465-071020141007-20513-xOhILuT4mDVbU8zQKD0/gA%x%server.ccl.net> X-Original-From: sabry ahmed Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-979669244-1192900196=:40010" Date: Sat, 20 Oct 2007 10:09:56 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: sabry ahmed [sabry_ea . yahoo.com] --0-979669244-1192900196=:40010 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit I think you can use the keyword: opt(MaxCycle=N), where the maximum allowed value of N is 100. have a good time, "soumya s soumya_samineni+*+rediffmail.com" wrote: Sent to CCL by: "soumya s" [soumya_samineni-.-rediffmail.com] hi all Is there no way of increasing the MAXIMUM allowed number of steps for an optimisation ? thanx in advance and more thanx for the way the CCL subscribers r helping me to learn more soumyahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtDr. Sabry El-Taher Ahmed Department of Chemistry Faculty of Science Cairo University Giza, Egypt. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-979669244-1192900196=:40010 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
I think you can use the keyword: opt(MaxCycle=N), where the maximum allowed value of N is 100.
have a good time,


"soumya s soumya_samineni+*+rediffmail.com" <owner-chemistry(-)ccl.net> wrote:

Sent to CCL by: "soumya s" [soumya_samineni-.-rediffmail.com]
hi all
Is there no way of increasing the MAXIMUM allowed number of steps for an optimisation ?

thanx in advance
and more thanx for the way the CCL subscribers r helping me to learn more

soumya


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Dr. Sabry El-Taher Ahmed
Department of Chemistry
Faculty of Science
Cairo University
Giza, Egypt.
 

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http://mail.yahoo.com --0-979669244-1192900196=:40010-- From owner-chemistry@ccl.net Wed Oct 24 03:04:01 2007 From: "neeraj misra neerajmisra ~ hotmail.com" To: CCL Subject: CCL:G: types of calculation Message-Id: <-35466-071024030212-4082-a4e1RSOr9LFRD2BhHkgQbg++server.ccl.net> X-Original-From: "neeraj misra" Date: Wed, 24 Oct 2007 03:02:09 -0400 Sent to CCL by: "neeraj misra" [neerajmisra|hotmail.com] I HAVE BEEN DOING CALCULATIONS LIKE OPTIMIZATION,VIBRATIONAL SPECTRA USING A NUMBER OF BASIS SETS/METHODS LIKE HF/DFT ON A VARIETY OF MOLECULES.I AM INTERESTED IN KNOWING THE OTHER POSSIBLE TYPES OF CALCULATIONS/STUDIES WHICH CAN BE PERFORMED ON A GIVEN MOLECULE.IS TURBOMOLE FASTER THAN GAUSSIAN/GAMESS.I AM ALSO LOOKING FOR NEW SYSTEMS/MOLECULES TO WORK ON.ANY HELP WOULD BE GREATFULLY ACKNOWLEDGED. From owner-chemistry@ccl.net Wed Oct 24 03:39:01 2007 From: "=?ISO-8859-1?Q?Sina_T=FCreli?= sinatureli_._gmail.com" To: CCL Subject: CCL:G: Transition Dipole Moment between excited states with Gaussian 03 Message-Id: <-35467-071024030940-6383-D8BDHbpVel+OanK1CUvgGg##server.ccl.net> X-Original-From: "=?ISO-8859-1?Q?Sina_T=FCreli?=" Content-Type: multipart/alternative; boundary="----=_Part_2378_18413830.1193209769022" Date: Wed, 24 Oct 2007 10:09:28 +0300 MIME-Version: 1.0 Sent to CCL by: "=?ISO-8859-1?Q?Sina_T=FCreli?=" [sinatureli * gmail.com] ------=_Part_2378_18413830.1193209769022 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I will have to correct a misunderstanding, I thought you meant between ground and excited states not between excited states. I am not sure if gaussian or argus lab can do these, I never tried to. On 10/23/07, Duy Le ttduyle a gmail.com wrote: > > > Sent to CCL by: "Duy Le" [ttduyle[#]gmail.com] > Hi all, > > I am currently trying to calculate Transition Dipole Moment between > excited states of some molecules. I read in some paper that we can do this > type of calculation with CIS method which is implemented in Gaussian. > Could anyone tell me how I can do this calculation? Which keyword (route > card) do I need to use? > > Thank you in advanced. > Duy.> > > > ------=_Part_2378_18413830.1193209769022 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I will have to correct a misunderstanding, I thought you meant between ground and excited states not between excited states. I am not sure if gaussian or argus lab can do these, I never tried to.

On 10/23/07, Duy Le ttduyle a gmail.com <owner-chemistry^ccl.net> wrote:

Sent to CCL by: "Duy  Le" [ttduyle[#]gmail.com]
Hi all,

I am currently trying to calculate Transition Dipole Moment between excited states of some molecules. I read in some paper that we can do this type of calculation with CIS method which is implemented in Gaussian.
Could anyone tell me how I can do this calculation? Which keyword (route card) do I need to use?

Thank you in advanced.
Duy.



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------=_Part_2378_18413830.1193209769022-- From owner-chemistry@ccl.net Wed Oct 24 04:22:00 2007 From: "Andreas Klamt klamt()cosmologic.de" To: CCL Subject: CCL:G: Rsolv Message-Id: <-35468-071024021909-2137-D01zSfnM0pHk4dq0iERBgw . server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 24 Oct 2007 08:18:55 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt::cosmologic.de] Dear Jinyao, I have already quite often replied on questions like these: Tus, for a more detailed answer see my entry Re: CCL:G:CPCM calculation with non-standard solvents in Gaussian 03 and PCM parameters for nonpolar solvents > from 28.09.2006 in the CCL archives. Here again in short: Dielectric continuum models themselves as PCM or my COSMO are not capable of specifically describing solvents. All tuning of solvent radii etc. is just fudging, no physics. A much more specific description of solvents, just and only consistently based on COSMO calculations of the solvents (and even mixtures) is possible with COSMO-RS. For literature on this see http:/www.cosmologic.de/publications.html. Supercitical CO2 could be described as a mixture of CO2 and vacuum in COSMO-RS. By the way, for geometry optimization (not fro solvation energies) you should be fine mimicing supercritical CO2 just by a dielectric of eps ~ 1.5 with a solvent radius of 1.3 Angstrom. Geometries do not strongly depend on the dielectric constant and hence there is little danger in doing so. Best regards Andreas Jinyao Wang wangjy-.-ciac.jl.cn schrieb: > Sent to CCL by: "Jinyao Wang" [wangjy%ciac.jl.cn] > Hi,everyone. I have some difficulty on my job. > I want to optimize a geometry in supercritical CO2 solvent with PCM model. But it isn't defined in G03w. I have known some keywords to define a new solvent such as DENSITY, RSOLVENT,EPS and so on. > My question is how to attain the RSOLVENT and if the RSOLVENT is Van Der Walls radii of solvent. > Your any suggestion will be appreciated> > > > > > -- ----------------------------------------------------------------------------- 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 Wed Oct 24 06:12:00 2007 From: "Pierre Archirel pierre.archirel .. lcp.u-psud.fr" To: CCL Subject: CCL:G: transition dipoles between excited states Message-Id: <-35469-071024060957-31799-WoKUWJBQMOd5BtJBRK0JtQ**server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 24 Oct 2007 11:56:39 +0200 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel^lcp.u-psud.fr] Dear collegue, It is possible to get transition dipoles between all pairs of states with gaussian, at least within CIS: cis=(alltransitiondensities) this keyword can be found on the CIS page of the manual. Best wishes, P.A.** __________________________________________________________ Pierre Archirel Groupe de Chimie Théorique Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bat 349 Fax: 01 69 15 61 88 91405 Orsay Cedex France pierre.archirel%x%lcp.u-psud.fr __________________________________________________________ From owner-chemistry@ccl.net Wed Oct 24 07:16:00 2007 From: "Sriraj Srinivasan ss537.:.drexel.edu" To: CCL Subject: CCL: Thermochemistry at GAMESS Message-Id: <-35470-071023193149-24824-qDuag5A6UJPG0xB/iFt0aA ~ server.ccl.net> X-Original-From: Sriraj Srinivasan Content-Disposition: inline Content-Language: en Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Tue, 23 Oct 2007 18:41:26 -0400 MIME-Version: 1.0 Sent to CCL by: Sriraj Srinivasan [ss537(~)drexel.edu] Hey ALex It is an array so you need to define it as one temp(1)= T1,T2, T3,.... It should work now. Cheers Sriraj SRIRAJ SRINIVASAN PhD STUDENT DEPARTMENT OF CHEMICAL AND BIOLOGICAL ENGINEERING DREXEL UNIVERSITY, PHILADELPHIA,PA. PHONE: 215-895-5938 ----- Original Message ----- > From: "Alexandre Carli Freitas acf##quimica.ufpr.br" Date: Tuesday, October 23, 2007 3:10 pm Subject: CCL: Thermochemistry at GAMESS > > Sent to CCL by: "Alexandre Carli Freitas" [acf%x%quimica.ufpr.br] > Hello. I'm working whit vibrational analisys at GAMESS, and I'd > like to get thermochemical data at several temperatures in the same > calculation. When I use the keyword TEMP= in the $FORCE group, I > get these data for one temperature only. If I try to use the same > keyword more than once, for more than one value, the program prints > back thermochemistry only for the last one. Have somebody already > successfully done this kind of calculation? Thank you > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > changethe strange characters on the top line to the || sign. You can > also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > > From owner-chemistry@ccl.net Wed Oct 24 08:42:01 2007 From: "Duy Le ttduyle_._gmail.com" To: CCL Subject: CCL: Transition Dipole Moment between excited states with Gaussian 03 Message-Id: <-35471-071024060804-31628-B6iIRa4vPvLxYAGv1Hxl9Q|-|server.ccl.net> X-Original-From: "Duy Le" Content-Disposition: inline Content-Transfer-Encoding: base64 Content-Type: text/plain; charset=UTF-8 Date: Wed, 24 Oct 2007 06:00:42 -0400 MIME-Version: 1.0 Sent to CCL by: "Duy Le" [ttduyle * gmail.com] VGhhbmsgeW91IGZvciB5b3VyIGNvcnJlY3Rpb24uIEkgZGlkIG1lYW4gYmV0d2VlbiBFeGNpdGVk IHN0YXRlcy4KSSB3aWxsIGxvb2sgaW50byBBcmd1cyBsYWIsIGJ1dCBJIGFtIHN1cmUgR2F1c3Np YW4gY2FuIGRvIHRoaXMgdHlwZSBvZgpjYWxjdWxhdGlvbi4gSSBzYXcgc29tZSBwYXBlciB3aGVy ZSB0aGV5IHNhaWQgdGhhdC4KSGF2ZSBncmVhdCBkYXkhCkR1eS4KCk9uIDEwLzI0LzA3LCBTaW5h IFTDvHJlbGkgc2luYXR1cmVsaV8uX2dtYWlsLmNvbSA8b3duZXItY2hlbWlzdHJ5QGNjbC5uZXQ+ IHdyb3RlOgo+IEkgd2lsbCBoYXZlIHRvIGNvcnJlY3QgYSBtaXN1bmRlcnN0YW5kaW5nLCBJIHRo b3VnaHQgeW91IG1lYW50IGJldHdlZW4KPiBncm91bmQgYW5kIGV4Y2l0ZWQgc3RhdGVzIG5vdCBi ZXR3ZWVuIGV4Y2l0ZWQgc3RhdGVzLiBJIGFtIG5vdCBzdXJlIGlmCj4gZ2F1c3NpYW4gb3IgYXJn dXMgbGFiIGNhbiBkbyB0aGVzZSwgSSBuZXZlciB0cmllZCB0by4KPgo+IE9uIDEwLzIzLzA3LCBE dXkgTGUgdHRkdXlsZSBhIGdtYWlsLmNvbSA8b3duZXItY2hlbWlzdHJ5LSMtY2NsLm5ldD4gd3Jv dGU6Cj4gPgo+ID4gU2VudCB0byBDQ0wgYnk6ICJEdXkgIExlIiBbdHRkdXlsZVsjXWdtYWlsLmNv bV0KPiA+IEhpIGFsbCwKPiA+Cj4gPiBJIGFtIGN1cnJlbnRseSB0cnlpbmcgdG8gY2FsY3VsYXRl IFRyYW5zaXRpb24gRGlwb2xlIE1vbWVudCBiZXR3ZWVuCj4gZXhjaXRlZCBzdGF0ZXMgb2Ygc29t ZSBtb2xlY3VsZXMuIEkgcmVhZCBpbiBzb21lIHBhcGVyIHRoYXQgd2UgY2FuIGRvIHRoaXMKPiB0 eXBlIG9mIGNhbGN1bGF0aW9uIHdpdGggQ0lTIG1ldGhvZCB3aGljaCBpcyBpbXBsZW1lbnRlZCBp biBHYXVzc2lhbi4KPiA+IENvdWxkIGFueW9uZSB0ZWxsIG1lIGhvdyBJIGNhbiBkbyB0aGlzIGNh bGN1bGF0aW9uPyBXaGljaCBrZXl3b3JkIChyb3V0ZQo+IGNhcmQpIGRvIEkgbmVlZCB0byB1c2U/ Cj4gPgo+ID4gVGhhbmsgeW91IGluIGFkdmFuY2VkLgo+ID4gRHV5Lgo+ID4KPiA+Cj4gPgo+ID4K PiA+IEUtbWFpbCB0byBzdWJzY3JpYmVyczogQ0hFTUlTVFJZLSMtY2NsLm5ldCBvciB1c2U6Cj4g PiAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9jZ2ktYmluL2NjbC9zZW5kX2NjbF9tZXNzYWdlCj4g Pgo+ID4gRS1tYWlsIHRvIGFkbWluaXN0cmF0b3JzOiBDSEVNSVNUUlktUkVRVUVTVC0jLWNjbC5u ZXQgb3IgdXNlCj4gPiAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9jZ2ktYmluL2NjbC9zZW5kX2Nj bF9tZXNzYWdlCj4gPgo+ID4gU3Vic2NyaWJlL1Vuc3Vic2NyaWJlOgo+ID4KPiA+Cj4gPiBCZWZv cmUgcG9zdGluZywgY2hlY2sgd2FpdCB0aW1lIGF0OiBodHRwOi8vd3d3LmNjbC5uZXQKPiA+Cj4g PiBKb2I6IGh0dHA6Ly93d3cuY2NsLm5ldC9qb2JzCj4gPiBDb25mZXJlbmNlczoKPiBodHRwOi8v c2VydmVyLmNjbC5uZXQvY2hlbWlzdHJ5L2Fubm91bmNlbWVudHMvY29uZmVyZW5jZXMvCj4gPgo+ ID4gU2VhcmNoIE1lc3NhZ2VzOiBodHRwOi8vd3d3LmNjbC5uZXQvaHRkaWcgICAobG9naW46IGNj bCwgUGFzc3dvcmQ6IHNlYXJjaCkKPiA+Cj4gPiAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9zcGFt bWVycy50eHQKPiA+Cj4gPiBSVEZJOiBodHRwOi8vd3d3LmNjbC5uZXQvY2hlbWlzdHJ5L2Fib3V0 Y2NsL2luc3RydWN0aW9ucy8KPiA+Cj4gPgo+ID4KPiA+Cj4gPgo+Cj4KCgotLSAKTWVuIGRvbid0 IG5lZWQgaGFuZHMgdG8gZG8gdGhpbmdzIQo= From owner-chemistry@ccl.net Wed Oct 24 09:17:01 2007 From: "Duy Le ttduyle|,|gmail.com" To: CCL Subject: CCL: transition dipoles between excited states Message-Id: <-35472-071024085542-20258-SANcjmq3xBaRc2X0vqnvIQ-.-server.ccl.net> X-Original-From: "Duy Le" Content-Disposition: inline Content-Transfer-Encoding: base64 Content-Type: text/plain; charset=UTF-8 Date: Wed, 24 Oct 2007 08:48:44 -0400 MIME-Version: 1.0 Sent to CCL by: "Duy Le" [ttduyle[-]gmail.com] RGVhciwKVGhhbmsgeW91IHZlcnkgbXVjaCBmb3IgdGhlIGlucHV0LiBZZWFoLCB0aGlzIGtleXdv cmQgaXMgd29ya2luZyBmaW5lCmFuZCBJIGdvdCBhbG1vc3Qgd2hhdCBJIHdhbnRlZC4KSG93ZXZl ciwgSSBkbyBuZWVkIGFsc28gdGhlIGRpcG9sZSBtb21lbnQgb2YgZ3JvdW5kIHN0YXRlIGFuZCBl eGNpdGVkCnN0YXRlcywgPGd8ZHxnPiBhbmQgPGZ8ZHxmPi4gQ291bGQgeW91IHBsZWFzZSB0ZWxs IG1lIGlzIHRoaXMgcG9zc2libGUKZm9yIEdBVVNTSUFOIHRvIGRvIHRoYXQ/IEkgYW0gc3VyZSBp dCBpcyBidXQgSSBjb3VsZCBub3QgZmluZCB0aGUKcmlnaHQga2V5d29yZC4KVGhhbmsgeW91IGlu IGFkdmFuY2VkLgpEdXkuCgpPbiAxMC8yNC8wNywgUGllcnJlIEFyY2hpcmVsIHBpZXJyZS5hcmNo aXJlbCAuLiBsY3AudS1wc3VkLmZyCjxvd25lci1jaGVtaXN0cnlAY2NsLm5ldD4gd3JvdGU6Cj4K PiBTZW50IHRvIENDTCBieTogUGllcnJlIEFyY2hpcmVsIFtwaWVycmUuYXJjaGlyZWxebGNwLnUt cHN1ZC5mcl0KPiBEZWFyIGNvbGxlZ3VlLAo+IEl0IGlzIHBvc3NpYmxlIHRvIGdldCB0cmFuc2l0 aW9uIGRpcG9sZXMgYmV0d2VlbiBhbGwgcGFpcnMgb2Ygc3RhdGVzCj4gd2l0aCBnYXVzc2lhbiwK PiBhdCBsZWFzdCB3aXRoaW4gQ0lTOgo+IGNpcz0oYWxsdHJhbnNpdGlvbmRlbnNpdGllcykKPiB0 aGlzIGtleXdvcmQgY2FuIGJlIGZvdW5kIG9uIHRoZSBDSVMgcGFnZSBvZiB0aGUgbWFudWFsLgo+ IEJlc3Qgd2lzaGVzLAo+IFAuQS4qKgo+Cj4gX19fX19fX19fX19fX19fX19fX19fX19fX19fX19f X19fX19fX19fX19fX19fX19fX19fX19fX19fXwo+Cj4gIFBpZXJyZSBBcmNoaXJlbAo+ICBHcm91 cGUgZGUgQ2hpbWllIFRow6lvcmlxdWUKPiAgTGFib3JhdG9pcmUgZGUgQ2hpbWllIFBoeXNpcXVl ICAgICAgVGVsOiAwMSA2OSAxNSA2MyA4Ngo+ICBCYXQgMzQ5ICAgICAgICAgICAgICAgICAgICAg ICAgICAgICBGYXg6IDAxIDY5IDE1IDYxIDg4Cj4gIDkxNDA1IE9yc2F5IENlZGV4Cj4gIEZyYW5j ZSAgICAgICAgICAgICAgICAgICBwaWVycmUuYXJjaGlyZWwqfCpsY3AudS1wc3VkLmZyCj4gX19f X19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fXwo+ Cj4KPgo+IC09IFRoaXMgaXMgYXV0b21hdGljYWxseSBhZGRlZCB0byBlYWNoIG1lc3NhZ2UgYnkg dGhlIG1haWxpbmcgc2NyaXB0ID0tCj4gVG8gcmVjb3ZlciB0aGUgZW1haWwgYWRkcmVzcyBvZiB0 aGUgYXV0aG9yIG9mIHRoZSBtZXNzYWdlLCBwbGVhc2UgY2hhbmdlCj4gdGhlIHN0cmFuZ2UgY2hh cmFjdGVycyBvbiB0aGUgdG9wIGxpbmUgdG8gdGhlIEAgc2lnbi4gWW91IGNhbiBhbHNvCj4gbG9v ayB1cCB0aGUgWC1PcmlnaW5hbC1Gcm9tOiBsaW5lIGluIHRoZSBtYWlsIGhlYWRlci4KPgo+IEUt bWFpbCB0byBzdWJzY3JpYmVyczogQ0hFTUlTVFJZQGNjbC5uZXQgb3IgdXNlOgo+ICAgICAgaHR0 cDovL3d3dy5jY2wubmV0L2NnaS1iaW4vY2NsL3NlbmRfY2NsX21lc3NhZ2UKPgo+IEUtbWFpbCB0 byBhZG1pbmlzdHJhdG9yczogQ0hFTUlTVFJZLVJFUVVFU1RAY2NsLm5ldCBvciB1c2UKPiAgICAg IGh0dHA6Ly93d3cuY2NsLm5ldC9jZ2ktYmluL2NjbC9zZW5kX2NjbF9tZXNzYWdlCj4KPiBTdWJz Y3JpYmUvVW5zdWJzY3JpYmU6Cj4gICAgICBodHRwOi8vd3d3LmNjbC5uZXQvY2hlbWlzdHJ5L3N1 Yl91bnN1Yi5zaHRtbAo+Cj4gQmVmb3JlIHBvc3RpbmcsIGNoZWNrIHdhaXQgdGltZSBhdDogaHR0 cDovL3d3dy5jY2wubmV0Cj4KPiBKb2I6IGh0dHA6Ly93d3cuY2NsLm5ldC9qb2JzCj4gQ29uZmVy ZW5jZXM6IGh0dHA6Ly9zZXJ2ZXIuY2NsLm5ldC9jaGVtaXN0cnkvYW5ub3VuY2VtZW50cy9jb25m ZXJlbmNlcy8KPgo+IFNlYXJjaCBNZXNzYWdlczogaHR0cDovL3d3dy5jY2wubmV0L2h0ZGlnICAo bG9naW46IGNjbCwgUGFzc3dvcmQ6IHNlYXJjaCkKPgo+IElmIHlvdXIgbWFpbCBib3VuY2VzIGZy b20gQ0NMIHdpdGggNS43LjEgZXJyb3IsIGNoZWNrOgo+ICAgICAgaHR0cDovL3d3dy5jY2wubmV0 L3NwYW1tZXJzLnR4dAo+Cj4gUlRGSTogaHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9hYm91 dGNjbC9pbnN0cnVjdGlvbnMvCj4KPiAtKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0r LSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSsKPgo+Cj4KPgoKCi0tIApNZW4g ZG9uJ3QgbmVlZCBoYW5kcyB0byBkbyB0aGluZ3MhCg== From owner-chemistry@ccl.net Wed Oct 24 09:56:00 2007 From: "Curt M. Breneman brenec,+,rpi.edu" To: CCL Subject: CCL: Reminder announcement - "Model Applicability Domains - when should I use my model?" Symposium at ACS National Meeting in New Orleans - 2008 Message-Id: <-35473-071024095456-2351-T+6LV9hCwxrF9Va1bP/2Yw{=}server.ccl.net> X-Original-From: "Curt M. Breneman" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Wed, 24 Oct 2007 09:53:01 -0400 MIME-Version: 1.0 Sent to CCL by: "Curt M. Breneman" [brenec[A]rpi.edu] OASys Deadline - October 28th SECOND (Reminder) Announcement: Model Domain Applicability Symposium - ACS New Orleans 2008 "Model Applicability Domains: When should I use my model?" Organizers: Curt Breneman and Dan Ortwine The most common justification for building a chemical property model is to provide a group of users with a means for making prospective property predictions on molecules of interest. Despite its successes, in practice, this can lead to numerous problems, mostly involving one of two factors: 1) misapplication of the model well outside of its intended domain, and 2) lack of appropriate tools for determining whether a particular class of compounds is within the appropriate modeling domain - lack of attention to one or both of these issues can result in the loss of local credibility in an otherwise valuable technique. This problem is exacerbated by the availability of sophisticated tools with numerous tuning parameters. Even the use of default values can often result in less than optimal performance. Clearly, this problem is widespread and deserves attention and critical thinking. This symposium is designed to examine all viewpoints on this subject, and bring together a critical mass of researchers to This issue extends well beyond QSAR and QSPR prospective modeling exercises, and includes docking, scoring, ADME/Tox predictions and many other situations where empirical or semi-empirical techniques are utilized to classify, rank-order or predict chemical behavior. Please consider contributing a talk to this important symposium, so we can expose the state of the art in "best practices" for model application, and move the field of prospective modeling forward. See you in New Orleans! Cheers, Curt Breneman RPI Chemistry Director, RECCR Center From owner-chemistry@ccl.net Wed Oct 24 10:33:00 2007 From: "Curt M. Breneman brenec*rpi.edu" To: CCL Subject: CCL: HP Outstanding Junior Faculty Awards - applications are open! Message-Id: <-35474-071024100606-12822-QxTy9zUxWtebc9MxKc3/wA*o*server.ccl.net> X-Original-From: "Curt M. Breneman" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Wed, 24 Oct 2007 10:04:11 -0400 MIME-Version: 1.0 Sent to CCL by: "Curt M. Breneman" [brenec%rpi.edu] HP Outstanding Junior Faculty Awards HP Outstanding Junior Faculty Award program provides $1,000 to each of four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings. The Awards are designed to assist new faculty members in gaining visibility within the COMP community. Award certificates and $1,000 prizes will be presented at the COMP Poster session on Tuesday evening. While special consideration will be given to Assistant Professors presenting work in the area of algorithm and methods development, applications for HP Outstanding Junior Faculty Awards are invited from all current tenure-track junior faculty who are members of ACS as well as the ACS Division of Computers in Chemistry. Postdoctoral researchers in transition to faculty appointments may also be considered. Selection criteria will include the novelty and importance of the work to be presented, as well as the level of Departmental support as indicated by a letter of support by the Chair or Chair designee. To apply, an extended abstract of the work and the letter of Departmental support should be sent to Professor Curt M. Breneman, RECCR Center Director and Treasurer, ACS COMP Division, RPI Department of Chemistry and Chemical Biology, 110 8th St, Troy, NY 12180. In addition, please submit your abstract materials to the "HP Outstanding Junior Faculty Award" symposium on the OASys system (COMP OAsys deadline - October 28th, 2007 for the New Orleans ACS Meeting) Sincerely, Curt M. Breneman RPI Chemistry Director, RECCR Cheminformatics Center Treasurer, ACS COMP Division From owner-chemistry@ccl.net Wed Oct 24 11:06:01 2007 From: "Pierre Archirel pierre.archirel]^[lcp.u-psud.fr" To: CCL Subject: CCL:G: dipole moments for excited states Message-Id: <-35475-071024101236-16371-7+/FsjijJ+2kxAHZs6YdbA[-]server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 24 Oct 2007 16:30:40 +0200 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel-.-lcp.u-psud.fr] Dear collegue, For diagonal values of the dipole, two keywords are needed: cis=(root=N) density=current where N is the state of interest. You must perform one separate calculation for each state. N=1 means "first excited state". This is given in the G03 manual, pages 63 and 71. P.A. __________________________________________________________ Pierre Archirel Groupe de Chimie Théorique Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bat 349 Fax: 01 69 15 61 88 91405 Orsay Cedex France pierre.archirel-*-lcp.u-psud.fr __________________________________________________________ From owner-chemistry@ccl.net Wed Oct 24 11:41:01 2007 From: "Duy Le ttduyle]![gmail.com" To: CCL Subject: CCL:G: transition dipoles between excited states Message-Id: <-35476-071024105545-13685-hFgECIwWDYZP0MXN2RoY9w]=[server.ccl.net> X-Original-From: "Duy Le" Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 24 Oct 2007 10:55:27 -0400 MIME-Version: 1.0 Sent to CCL by: "Duy Le" [ttduyle . gmail.com] Dear, Thank you very much for the input. Yeah, this keyword is working fine and I got almost what I wanted. However, I do need also the dipole moment of ground state and excited states, and . Could you please tell me is this possible for GAUSSIAN to do that? I am sure it is but I could not find the right keyword. Thank you in advanced. Duy. PS: Due to encoding error http://www.ccl.net/cgi-bin/ccl/message-new?2007+10+24+008, I resend this email. Sorry On 10/24/07, Pierre Archirel pierre.archirel .. lcp.u-psud.fr wrote: > > Sent to CCL by: Pierre Archirel [pierre.archirel^lcp.u-psud.fr] > Dear collegue, > It is possible to get transition dipoles between all pairs of states > with gaussian, > at least within CIS: > cis=3D(alltransitiondensities) > this keyword can be found on the CIS page of the manual. > Best wishes, > P.A.** > > __________________________________________________________ > > Pierre Archirel > Groupe de Chimie Th=E9orique > Laboratoire de Chimie Physique Tel: 01 69 15 63 86 > Bat 349 Fax: 01 69 15 61 88 > 91405 Orsay Cedex > France pierre.archirel*|*lcp.u-psud.fr > __________________________________________________________ > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > --=20 Men don't need hands to do things! From owner-chemistry@ccl.net Wed Oct 24 12:16:00 2007 From: "Rachel Crespo Otero rachel++fq.uh.cu" To: CCL Subject: CCL: dihedral angles Message-Id: <-35477-071024104145-1804-BoQz8J5iIohQeFWNDFjUyg-x-server.ccl.net> X-Original-From: Rachel Crespo Otero Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Wed, 24 Oct 2007 09:33:37 -0400 (CDT) MIME-Version: 1.0 Sent to CCL by: Rachel Crespo Otero [rachel---fq.uh.cu] Dear CCL members, I want to find an algorithm to change a dihedral angle from cartesian or internal coordinate inputs. References and comments are welcome. Best regards, Rachel From owner-chemistry@ccl.net Wed Oct 24 12:51:01 2007 From: "Reynier Suard az reynier.suardiaz- -gmail.com" To: CCL Subject: CCL:G: defining a point charge in gaussian Message-Id: <-35478-071024122101-7245-om6U+3TMoL0jyI7yPy4jfg|a|server.ccl.net> X-Original-From: "Reynier Suard az" Date: Wed, 24 Oct 2007 12:20:57 -0400 Sent to CCL by: "Reynier Suard az" [reynier.suardiaz(!)gmail.com] I would like to study the influence of a charge on certain propertie. I would like to define a point charge in gaussian at a fixed distance of a molecule and to calculate this propertie in the molecule. Is it possibble? Thanks in advance reynier From owner-chemistry@ccl.net Wed Oct 24 13:28:00 2007 From: "Duy Le ttduyle(a)gmail.com" To: CCL Subject: CCL:G: dipole moments for excited states Message-Id: <-35479-071024123411-20082-pkzWBnxFKWBjKsteaQJt3w ~ server.ccl.net> X-Original-From: "Duy Le" Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 24 Oct 2007 12:33:55 -0400 MIME-Version: 1.0 Sent to CCL by: "Duy Le" [ttduyle**gmail.com] Dear P.A. Thank you for your help. I really appreciate. Best, Duy On 10/24/07, Pierre Archirel pierre.archirel]^[lcp.u-psud.fr wrote: > > Sent to CCL by: Pierre Archirel [pierre.archirel-.-lcp.u-psud.fr] > Dear collegue, > For diagonal values of the dipole, two keywords are needed: > cis=3D(root=3DN) density=3Dcurrent > where N is the state of interest. You must perform > one separate calculation for each state. > N=3D1 means "first excited state". > This is given in the G03 manual, pages 63 and 71. > P.A. > > __________________________________________________________ > > Pierre Archirel > Groupe de Chimie Th=E9orique > Laboratoire de Chimie Physique Tel: 01 69 15 63 86 > Bat 349 Fax: 01 69 15 61 88 > 91405 Orsay Cedex > France pierre.archirel : lcp.u-psud.fr > __________________________________________________________ > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > --=20 Men don't need hands to do things! From owner-chemistry@ccl.net Wed Oct 24 14:48:00 2007 From: "=?ISO-8859-1?Q?=D6d=F6n?= Farkas farkas]~[chem.elte.hu" To: CCL Subject: CCL:G: Problem with Gaussian opt(EF,TS) Message-Id: <-35480-071023073314-3268-HQyK4GEczfKa1k8lnUtAlQ]*[server.ccl.net> X-Original-From: =?ISO-8859-1?Q?=D6d=F6n?= Farkas Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Tue, 23 Oct 2007 13:32:04 +0200 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas ~ chem.elte.hu] Hi Shina, I think the real problem is the choice of algorithm. The old EF algorithm of Baker in Gaussian is not Baker's version of RFO but an energy-only optimizer. The TS option alone will turn on the default RFO based optimizer which is, in fact, similar to what you expected. For a regular TS optimization Opt=NoEigenTest is also advised. You might also try CalcFC instead of CalcAll to speed up the process. Opt=(GDIIS,TS,CalcFC,NoEigenTest) is the choice what I regularly use and advise for TS optimization. Best wishes, Ödön On Tue, 2007-10-23 at 09:41 +0200, Sten Nilsson Lill stenil * chem.gu.se wrote: > Sent to CCL by: "Sten Nilsson Lill" [stenil*_*chem.gu.se] > Dear Shina, > > I think your problem is due to the size of your molecule. The EF-algorithm > has a dimensioning limit of 50 active variables, i.e. degrees of freedom. > A system of 39 atoms has 3*39-6=111 degrees of freedom (as reported in > your error message) which thus are too many for the current version of EF. > > Hope this helps, > > Sten Nilsson Lill > > > > > > Hi, I think you should use # B3LYP/6-31+G* opt=(ef,ts,calcall). > > > > "Shina Kamerlin skamerli:_:usc.edu" wrote: > > Sent to CCL by: "Shina Kamerlin" [skamerli],[usc.edu] > > > > Hello all, > > > > I am having problems using Gaussian's opt(EF,TS), in that I get the > > following error message: > > > > ************************************************ > > ** ERROR IN INITEF. NUMBER OF VARIABLES (111) ** > > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > > ************************************************ > > > > I have gotten variations of this before for other structures where then I > > got NUMBER OF VARIABLES (0) instead of 111. This is a problem I have only > > had with G03 (which my new research group uses), never with G98, and it > > occurs mainly with larger structures, in this case 40 atoms. I'm using > > B3LYP/6-31+G*. I did a More O'Ferrall-Jencks plot in solution, so I am > > fairly sure that this structure is almost at the transition state. Someone > > posted this previously and it was suggested that they use ZMAT rather than > > Cartesian coordinates. I have tried both and get the same error message. I > > have tried other alternatives, like for instance using just TS or trying > > GDIIS, but its a difficult structure and I am fairly sure the only way to > > get this TS is using EF. Has anyone had this problem before, and does > > anyone know what is going on? I have never had this problem using EF > > before. > > > > Thanks, > > > > Shina Lynn > > Kamerlinhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________________________________________________ > > Do You Yahoo!? > > Tired of spam? Yahoo! Mail has the best spam protection around > > http://mail.yahoo.com > > > Ph. D. Sten Nilsson Lill > Dep. of Chemistry > Göteborg University > KemigÃ¥rden 4 > S-412 96 Göteborg, Sweden > Phone: +46-31-772 2901 > Fax: +46-31-772 3840 > E-mail: stenil_-_chem.gu.se > Alternative e-mail: slill1_-_lsu.edu> > > -- Ödön Farkas Associate professor Deparment of Organic Chemistry and Laboratory of Chemical Informatics, Institute of Chemistry, Eötvös Loránd University, Budapest Address: 1/A Pázmány Péter sétány, H-1117 Budapest, Hungary Phone: +36-1-372-2570 Cell phone: +36-30-255-3111 Fax: +36-1-372-2620 URL: http://organ.elte.hu/farkas From owner-chemistry@ccl.net Wed Oct 24 20:50:01 2007 From: "Roman D. Gorbunov rgorbuno[#]aecom.yu.edu" To: CCL Subject: CCL:G: Coordinate System for Normal Modes (Gaussian). Message-Id: <-35481-071024204850-19792-IKduzLrAmbSC3YB+RqJBOw,server.ccl.net> X-Original-From: "Roman D. Gorbunov" Date: Wed, 24 Oct 2007 20:48:46 -0400 Sent to CCL by: "Roman D. Gorbunov" [rgorbuno,+,aecom.yu.edu] Hi all, I have performed the geometry optimization and normal modes analysis with the following Gaussian options: #B3LYP/6-31+G(d) GFINPUT IOP(7/33=1) Opt Freq=HPModes Than I found out that the atomic displacements, corresponding to the normal modes, are given in the Standard orientation (not in the Input orientation). However, my old output files do not contain the atomic positions in the standard orientation (in spite on the fact, that they also corresponds to the geometry optimization and normal mode analysis). In this respect I would like to ask two questions: 1.Why Gaussian do not output the atomic positions in the Standard orientation? (The output files were obtained with the following options: #B3LYP/6-31+G(d) GFINPUT IOP(6/7=3) Opt=(ModRedundant) SCF=Tight Freq=HPModes ). 2.Are the atomic shifts given in the input orientation if the standard orientation is not included in the output file? P.S. Thanks to Cristian V. Diaconu for the help with the memory problems. Now it works.