From owner-chemistry@ccl.net Fri Jan 11 05:45:00 2008 From: "Lukasz Cwiklik cwiklik###gmail.com" To: CCL Subject: CCL:G: Calculating Continuous Symmetry for wave-functions Message-Id: <-36014-080111053952-26636-11sWUjOLKIwfb47/2t4nGQ++server.ccl.net> X-Original-From: "Lukasz Cwiklik" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 11 Jan 2008 10:37:35 +0100 MIME-Version: 1.0 Sent to CCL by: "Lukasz Cwiklik" [cwiklik#,#gmail.com] On Jan 10, 2008 4:53 PM, Chaim Dryzun chdnew . yahoo.com wrote: > Recently I've started to develop new method for calculating symmetry for > functions. I would like to calculate symmetry for wave function of molecules > and relate it to some observables (like charge transfer, absorbsion > coofiecient and so on). In order for me to do that, I need an analytical > function to work on. I can run the molecule at the quantum cacculation > program (like Gausiaan program) with some basic set (I stared with simple > ones like STO-6G and 6-31G). The programs gives me the Molecular orbitals - > with the occupations of each MO and the cooficient of the AO that build the > MO. I need construct all the MOs and than on each MO I will operate with a > symmetry operator and than I will have to overlap the resulting function > with all the MOs - this will give me a value Si (i is an index of the MO > i've been working on) and the sum of all Si's=S will be the symmetry measure > for the wave-function. How can help me build a program that do all this ? Dear Chaim, If your question concerns technical level, I would suggest to use Python language combined with, for example, cclib library (http://cclib.sourceforge.net) in order to parse and analyze data from Gaussian and do all other MOs manipulations. Best regards, Lukasz -- Lukasz Cwiklik http://cwiklik.wordpress.com From owner-chemistry@ccl.net Fri Jan 11 06:18:01 2008 From: "Herbert Fruchtl herbert.fruchtl**st-andrews.ac.uk" To: CCL Subject: CCL:G: gassian 2003 problems Message-Id: <-36015-080111060027-937-8S3XaAaEF0PUM/xF6GO80g**server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 11 Jan 2008 10:59:41 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[*]st-andrews.ac.uk] Your SCF is not converging. Try SCF=QC or SCF=XQC (the latter in the case of an optimization; it will first try normal SCF, which is what you want in subsequent steps). This will be slower, but is more likely to converge. Herbert Aimee Tomlinson altomlinson##ngcsu.edu wrote: > Sent to CCL by: "Aimee Tomlinson" [altomlinson[A]ngcsu.edu] > I am trying to perform a geometry optimization with DFT BL3YP 6-31** on a system possessing P3HT (4 sulfur, 30 carbon, and 25 hydrogen atoms). At the end of the .log file I get: > > The electronic state of the initial guess is 1-A. > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > Restarting incremental Fock formation. > Restarting incremental Fock formation. > Restarting incremental Fock formation. > Restarting incremental Fock formation. > Restarting incremental Fock formation. > Restarting incremental Fock formation. > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RB+HF-LYP) = -3547.50888111 A.U. after 129 cycles > Convg = 0.9718D-07 -V/T = 2.0035 > S**2 = 0.0000 > Convergence failure -- run terminated. > Error termination via Lnk1e in C:/G03W\l502.exe at Mon Jan 07 02:04:11 2008. > Job cpu time: 0 days 10 hours 8 minutes 27.0 seconds. > File lengths (MBytes): RWF= 188 Int= 0 D2E= 0 Chk= 19 Scr= 1 > > I am actually performing this computation with Gaussian 2003 using Ampac in case this makes a difference. > > I would appreciate any advice and please tell me if more information is needed. > > Thanks, > > Aimee'> > -- Herbert Fruchtl EaStCHEM Fellow School of Chemistry University of St Andrews From owner-chemistry@ccl.net Fri Jan 11 06:55:01 2008 From: "Sue Lam chsue2004+*+yahoo.com" To: CCL Subject: CCL:G: error in frequency jobs with gaussian03 (ntrext1) Message-Id: <-36016-080111063608-24193-XunOmlIblBAHoklGfeC3+g|server.ccl.net> X-Original-From: Sue Lam Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1845872226-1200047759=:76871" Date: Fri, 11 Jan 2008 02:35:59 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sue Lam [chsue2004%a%yahoo.com] --0-1845872226-1200047759=:76871 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit I guess that the error came from the solvent field calculation. Does your molecule contains symmetry? "Alexandre Freitas acf*|*quimica.ufpr.br" wrote: Sent to CCL by: "Alexandre Freitas" [acf/a\quimica.ufpr.br] Hello. I'm trying to do a vibrational analisys using Gaussian 03. My input is %NProcShared=2 %mem=100mw %chk=file.chk #p b3lyp/lanl2dz SCF(MAXCYCLE=256) gfinput scrf(pcm,solv=toluene) gfpr int pop=full iop(6/7=3) freq(noraman) After a few hours of calculation, the job finishes whith the message There are 273 degrees of freedom in the 1st order CPHF. ntrext1 Have anyone found this before? Thank youhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. --0-1845872226-1200047759=:76871 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
I guess that the error came from the solvent field calculation. Does your molecule contains symmetry?
 


"Alexandre Freitas acf*|*quimica.ufpr.br" <owner-chemistry]|[ccl.net> wrote:

Sent to CCL by: "Alexandre Freitas" [acf/a\quimica.ufpr.br]
Hello. I'm trying to do a vibrational analisys using Gaussian 03. My input is

%NProcShared=2
%mem=100mw
%chk=file.chk
#p b3lyp/lanl2dz SCF(MAXCYCLE=256) gfinput scrf(pcm,solv=toluene) gfpr
int pop=full iop(6/7=3) freq(noraman)

After a few hours of calculation, the job finishes whith the message

There are 273 degrees of freedom in the 1st order CPHF.
ntrext1

Have anyone found this before? Thank you


http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml
http://www.ccl.net/spammers.txt



Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. --0-1845872226-1200047759=:76871--