From owner-chemistry@ccl.net Fri Dec 17 02:54:00 2010 From: "Prasenjit SEAL prasenjit.seal ~ crm2.uhp-nancy.fr" To: CCL Subject: CCL: Database for Charge-transfer complexes Message-Id: <-43413-101217023703-7020-aWrnx/gsYWYGuGjGFRmmFQ**server.ccl.net> X-Original-From: Prasenjit SEAL Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 17 Dec 2010 08:37:27 +0100 MIME-Version: 1.0 Sent to CCL by: Prasenjit SEAL [prasenjit.seal _ crm2.uhp-nancy.fr] Dear CCL users, Does anyone have an idea where can I find a database for charge-transfer systems. Thanks in advance. Prasenjit -- Prasenjit Seal Post-Doctoral Research Fellow CRM2 Université Henri Poincaré - Nancy I B.P. 239 F-54506 Vandoeuvre-les-Nancy, France From owner-chemistry@ccl.net Fri Dec 17 10:13:01 2010 From: "P.D.Jarowski{:}surrey.ac.uk" To: CCL Subject: CCL: Database for Charge-transfer complexes Message-Id: <-43414-101217100927-24600-a6J80qY9t0/CxAyrLbHK/g(0)server.ccl.net> X-Original-From: Content-Language: en Content-Type: multipart/alternative; boundary="_000_C9312D9A971pj0013surreyacuk_" Date: Fri, 17 Dec 2010 15:09:14 +0000 MIME-Version: 1.0 Sent to CCL by: [P.D.Jarowski],[surrey.ac.uk] --_000_C9312D9A971pj0013surreyacuk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Sorry its Birks' Organic Molecular Photophysics Photophysics of Aromatic Molecules On 12/17/10 7:37 AM, "Prasenjit SEAL prasenjit.seal ~ crm2.uhp-nancy.fr" wrote: Sent to CCL by: Prasenjit SEAL [prasenjit.seal _ crm2.uhp-nancy.fr] Dear CCL users, Does anyone have an idea where can I find a database for charge-transfer systems. Thanks in advance. Prasenjit -- Prasenjit Seal Post-Doctoral Research Fellow CRM2 Universit=E9 Henri Poincar=E9 - Nancy I B.P. 239 F-54506 Vandoeuvre-les-Nancy, France -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_C9312D9A971pj0013surreyacuk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Re: CCL: Database for Charge-transfer complexes Sorry its Birks’

Organic Molecular Photophysics

Photophysics of Aromatic Molecules
=
On 12/17/10 7:37 AM, "Prasenjit SEAL prasenjit.seal ~ crm2.uhp-nancy.f= r" <owner-chemistry^ccl.net= > wrote:



Sent to CCL by: Prasenjit SEAL [prasenjit.seal _ crm2.uhp-nancy.fr]
Dear CCL users,

Does anyone have an idea where can I find a database for charge-transfer systems.

Thanks in advance.

Prasenjit

--
Prasenjit Seal
Post-Doctoral Research Fellow
CRM2
Université Henri Poincaré - Nancy I
B.P. 239
F-54506 Vandoeuvre-les-Nancy, France



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^ccl.net = or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-R= EQUEST^ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
Subscribe/Unsubscribe:
      http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://w= ww.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
      http://www.ccl.net/spammers.txt

RTFI: http:= //www.ccl.net/chemistry/aboutccl/instructions/



--_000_C9312D9A971pj0013surreyacuk_-- From owner-chemistry@ccl.net Fri Dec 17 11:59:00 2010 From: "mohamed maatallah m.maatallah.\a/.ucam.ac.ma" To: CCL Subject: CCL:G: average binding energy per atom Message-Id: <-43415-101217115653-20435-ErhtLqpQ3RUhTY96KsJ1Tg\a/server.ccl.net> X-Original-From: "mohamed maatallah" Date: Fri, 17 Dec 2010 11:56:51 -0500 Sent to CCL by: "mohamed maatallah" [m.maatallah++ucam.ac.ma] Dear colleagues, is there a method to determine the values of: The average binding energy per atom (Eb), average binding energy, vertical electron affinity (EA), values of vertical ionization potentials (IP), the HOMO_LUMO gap (Gap), > from a file out of DFT calculations performed on Gaussian 03 or 09? best regards. From owner-chemistry@ccl.net Fri Dec 17 13:28:00 2010 From: "Mikael Johansson mikael.johansson _ iki.fi" To: CCL Subject: CCL:G: average binding energy per atom Message-Id: <-43416-101217132458-30120-mcAn6TjSpmTqBmqSIVIYng[a]server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 17 Dec 2010 20:24:48 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson(!)iki.fi] Hello! Yes, but it is of course highly dependent on the input file of the calculation that produced the output file. A good textbook on the topic followed by a look in the manual would make for an excellent holiday pastime, I think. Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ On Fri, 17 Dec 2010, mohamed maatallah m.maatallah. .. .ucam.ac.ma wrote: > > Sent to CCL by: "mohamed maatallah" [m.maatallah++ucam.ac.ma] > Dear colleagues, is there a method to determine the values of: > The average binding energy per atom (Eb), > average binding energy, > vertical electron affinity (EA), > values of vertical ionization potentials (IP), > the HOMO_LUMO gap (Gap), >> from a file out of DFT calculations performed on Gaussian 03 or 09? > > best regards.> > From owner-chemistry@ccl.net Fri Dec 17 19:22:01 2010 From: "Maura Mooney mmooney05++qub.ac.uk" To: CCL Subject: CCL:G: Gaussian_GeoOpt_Diagonalization_Error Message-Id: <-43417-101217192018-27751-rrEaF90sNQl/QqND2fmxUg**server.ccl.net> X-Original-From: "Maura Mooney" Date: Fri, 17 Dec 2010 19:20:16 -0500 Sent to CCL by: "Maura Mooney" [mmooney05-#-qub.ac.uk] I was running a gaussian03 geometry optimization for the last 2 days. It failed today with the error message: Diagonalization in DiagDN via DSPEV failed. Error terminaion via Lnkle in */l103.exe at Fri Dec 17 22:47:04 2010 job cpu time: 2days 10 hours 43 minutes 45.9 seconds File lengths (Mbytes): RWF= 921 Int= 0 D2E= 0 Chk= 112 Scr= 1 The input file takes the form: %chk=/*.chk %mem=40MW %nproc=1 # opt=maxcyc=500 freq rhf/6-31g(d) geom=connectivity When I attempt to restart from chk file (using opt=restart geom=checkpoint, guess=read), I get the same error. I read a suggestion mentioning disk space or poor initial geometry. I increased %/mem to 100MW but still the same error. Is this likely due to poor initial geometry? Thanx, Maura (mmooney05,,qub.ac.uk)