From owner-chemistry@ccl.net Sun Jun 12 08:27:00 2011 From: "Hongyi Zhao hongyi.zhao]|[gmail.com" To: CCL Subject: CCL: How to calculate the energy barrier for nanoribbon? Message-Id: <-44881-110612061633-15784-2k3YdQJGeRjduStzc+k4gQ|a|server.ccl.net> X-Original-From: Hongyi Zhao Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 12 Jun 2011 18:15:39 +0800 MIME-Version: 1.0 Sent to CCL by: Hongyi Zhao [hongyi.zhao.{:}.gmail.com] Hi all, I've read many papers which calculate the energy barrier for nanoribbon, but all of these papers don't give the formulae to do this calculatation. Could someone please give me some hints on the formula to calculate the energy barrier for our system? Thanks in advance. Regards. -- Hongyi Zhao Institute of Semiconductors, Chinese Academy of Sciences GnuPG DSA: 0xD108493 From owner-chemistry@ccl.net Sun Jun 12 09:03:00 2011 From: "sajeev r sajucheminformatics^^^gmail.com" To: CCL Subject: CCL: sources for chemical dscriptors Message-Id: <-44882-110612061632-15771-OCs5QiEpSqvg3bm00q65Jg_+_server.ccl.net> X-Original-From: sajeev r Content-Type: multipart/alternative; boundary=20cf3071cbaa0b24f504a5811762 Date: Sun, 12 Jun 2011 15:46:02 +0530 MIME-Version: 1.0 Sent to CCL by: sajeev r [sajucheminformatics%a%gmail.com] --20cf3071cbaa0b24f504a5811762 Content-Type: text/plain; charset=ISO-8859-1 Hello members, I am in search of new chemical descriptor, could anyone tell what are the different sources available ?.for eg. I have collected some descriptors from various sources like physical chemistry,organic chemistry, graph theory, quantum chemistry etc... regards -- Sajeev R Research Scholar Cheminformatics Centre. Malabar Christian College Calicut-673001 Kerala, India. phone :09846041423 email :sajucheminformatics:-:gmail.com --20cf3071cbaa0b24f504a5811762 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello members,

=A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0I am in search of new chemical descriptor, could anyone tel= l what are the different sources=A0available=A0?.for eg. I have collected s= ome descriptors from various sources=A0like physical chemistry,organic chem= istry, graph theory, quantum chemistry etc...=A0

regards

--
Sajeev R
Research Schol= ar
Cheminformatics Centre.
Malabar Christian College
Calicut-67300= 1
Kerala, India.
phone :09846041423
email=A0 :sajucheminformatics:-:gmail.co= m
--20cf3071cbaa0b24f504a5811762-- From owner-chemistry@ccl.net Sun Jun 12 16:06:00 2011 From: "Marcel Brautzsch marcel.brautzsch_-_student.uni-halle.de" To: CCL Subject: CCL:G: Calculating Solvated Molecule Excitation in Gaussian 09 Message-Id: <-44883-110612114439-729-GGoKle6ScL/KW7ArZtvDRA-#-server.ccl.net> X-Original-From: "Marcel Brautzsch" Date: Sun, 12 Jun 2011 11:44:37 -0400 Sent to CCL by: "Marcel Brautzsch" [marcel.brautzsch]^[student.uni-halle.de] Dear CCL'ers, I'm trying to calculate the emission and other excitet properties of 10287-53-3 following the guide provided in the SCRF Keyword Section of Gaussian 09 Website (http://www.gaussian.com/g_tech/g_ur/k_scrf.htm). The first two steps (Step 1: Ground state geometry optimization and frequencies; Step 2: Vertical excitation with linear response solvation) just using Water instead of Ethanol working fine. Step 3: State-specific solvation of the vertical excitation - Part II (Link1) quits with the following message: SC-PCM: Self-consistent PCM reaction field calculation. Using the following non-standard input for PCM: NonEq=Read End of line while reading PCM input. Error termination via Lnk1e in xxx/GAUSSIAN/g09/l124.exe at Sun Jun 12 17:02:49 2011. Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 56 Scr= 4 This is the Jobfile: %mem=8GB %nprocshared=8 %chk=03-calc.chk # B3LYP/6-31+G(d,p) SCRF=(Solvent=Water,Read) Geom=Check Guess=Read DMABE: prepare for state-specific non-eq solvation by saving the solvent reaction field from the ground state 0 1 NonEq=Write --link1-- %chk=03-calc.chk # B3LYP/6-31+G(d,p) TD(NStates=6,Root=1) SCRF=(Solvent=Water,StateSpecific,Read) Geom=Check Guess=Read DMABE: read non-eq solvation from ground state and compute energy of the first excited with the state-specific method 0 1 NonEq=Read Any suggestions on how to solve this problem? Thanks in advance, Marcel Brautzsch (marcel.brautzsch . student.uni-halle.de) Martin-Luther University Halle-Wittenberg Faculty of Natural Sciences II/Institute of Chemistry Kurt-Mothes-Str 4 D-06120 Halle