Dear all,

Does anyone can share information about charg= e transfer excitation?

Application of Time Dependent Density Functi= onal Theory (TDDFT) formalism to the description of charge transfer excitat= ion may lead to large error in the calculation excitation energy.

D= oes anyone can share reported information to refine estimation energy of ch= arge transfer excitation in TDDFT calculation?
What researcher was do t= o solve this problem?

Thank you very much for your help.

Any= help would be appreciated.

Best regard,

Daniel

=0A

Self-Consistent Field Calculations of Excited States Using = the Maximum Overlap Method (MOM)

http://pubs.acs.org= /doi/abs/10.1021/jp801738f

Their Maximum = Overlap Method is reportedly solving this = problem.

On Jan 30, 2009, at 12:45 PM, Daniel - = danielkimia2004]_[yahoo.com wrote:

Dear = all,

Does anyone can share information about charge transfer = excitation?=A0

Application of Time = Dependent Density Functional Theory (TDDFT) formalism to the description = of charge transfer excitation may lead to large error in the calculation = excitation energy.=A0

Does anyone can share = reported information to refine estimation energy of charge transfer = excitation in TDDFT calculation?=A0
What researcher was do to = solve this problem?=A0

Thank you very much = for your help.

Any help would be appreciated.

Best regard,

=A0
Daniel

New Email addresses available = on Yahoo!=A0
Get the = Email name you've always wanted on the new {=3D}ymail and = {=3D}rocketmail.
Hurry before someone else = does!

dr. Marcel = Swart

ICREA = researcher=A0at

Institut de Qu=EDmica = Computacional

Universitat de = Girona

Parc Cient=EDfic i = Tecnol=F2gic

Edifici Jaume Casademont (despatx = A-27)

17003 Girona

Catalunya = (Spain)

tel

marcel.swart~!~icrea.es

marcel.swart~!~udg.edu

http://www= .icrea.cat/Web/ScientificForm.aspx?key=3D372

http://iqc.udg.edu/~marcel<= /span>

= --Apple-Mail-12--537858402-- From owner-chemistry@ccl.net Fri Jan 30 13:13:01 2009 From: "Skull Crossbones witch_of_agnessi|yahoo.com" To: CCL Subject: CCL: Source codes for ligand docking softwares Message-Id: <-38528-090130035102-23011-L5MbiNvLYfx2kp/G8NBI0Q(-)server.ccl.net> X-Original-From: Skull Crossbones Content-Type: text/plain; charset=us-ascii Date: Thu, 29 Jan 2009 23:56:26 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Skull Crossbones [witch_of_agnessi*_*yahoo.com] Hello CCLers, Can anyone provide names of some ligand docking softwares, for which the source codes are available. Apart from Autodock I don't know any. Any source code of ligand-similarity searching tool will also do. I'm going to build up a simple docking program, but for quick prototyping and testing some hypotheses I wish to get some codes from elsewhere. Thanks in advance WoA From owner-chemistry@ccl.net Fri Jan 30 15:15:01 2009 From: "Ismael Ortiz Verano ieortizv###bt.unal.edu.co" To: CCL Subject: CCL:G: Energy level plots Message-Id: <-38529-090130150601-4184-y0D4BI40JjXGfxSJOgfOcA*server.ccl.net> X-Original-From: Ismael Ortiz Verano Content-Type: multipart/alternative; boundary=001636283736b9619c0461b8a267 Date: Fri, 30 Jan 2009 14:58:58 -0500 MIME-Version: 1.0 Sent to CCL by: Ismael Ortiz Verano [ieortizv---bt.unal.edu.co] --001636283736b9619c0461b8a267 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi! Does someone know a package (preferably free, and preferably on linux) to make energy level diagrams from MOPAC, GAUSSIAN, GAMESS output files? Thanks in advance. --=20 Ismael Ortiz Verano Grupo de Qu=EDmica Te=F3rica Universidad Nacional de Colombia Tel: (57)(1) 3165000 ext 10608 --001636283736b9619c0461b8a267 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi!

Does someone know a package (preferab= ly free, and preferably on linux) to make energy level diagrams from MOPAC,= GAUSSIAN, GAMESS output files?

Thanks in advance.

--
Ismael Ortiz Verano
Grupo de Qu=EDmic= a Te=F3rica
Universidad Nacional de Colombia
Tel: (57)(1) 3165000 ext= 10608
--001636283736b9619c0461b8a267-- From owner-chemistry@ccl.net Fri Jan 30 17:02:00 2009 From: "Adam Tenderholt atenderholt ~~ gmail.com" To: CCL Subject: CCL:G: Energy level plots Message-Id: <-38530-090130165956-4321-wKUB9Wm7NfEg8MHTN7gtYw**server.ccl.net> X-Original-From: Adam Tenderholt Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 30 Jan 2009 13:59:44 -0800 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt- -gmail.com] Hi Ismael, The cclib package (http://cclib.sf.net) provides a Python library for parsing files from Gaussian and Gamess. With this, you could probably whip together a script to do what you want. For instance, you could create a python script (untested) that writes the MO number and alpha energy level: ---- import sys > from cclib.parser import ccopen logfile =3D ccopen(sys.argv[1]) data =3D logfile.parse() output =3D file.open("energies.dat", "w") for i in range(len(data.moenergies[0])): output.write("%3i %9.3f\n" % (i, data.moenergies[0][i])) output.close() ---- You could open this file up in something like excel and figure out a way to plot the energy level diagram. Hope that helps, Adam On Fri, Jan 30, 2009 at 11:58 AM, Ismael Ortiz Verano ieortizv###bt.unal.edu.co wrote: > Hi! > > Does someone know a package (preferably free, and preferably on linux) to > make energy level diagrams from MOPAC, GAUSSIAN, GAMESS output files? > > > Thanks in advance. > > > -- > Ismael Ortiz Verano > Grupo de Qu=EDmica Te=F3rica > Universidad Nacional de Colombia > Tel: (57)(1) 3165000 ext 10608 >