From owner-chemistry@ccl.net Thu Jan 10 02:01:01 2008 From: "Fredrik Blomgren fredrik.blomgren:+:cit.chalmers.se" To: CCL Subject: CCL: transition state optimization using PCM in GAMESS Message-Id: <-36010-080110015708-31609-nc+F6JSxqm54tP2/2VMurg]=[server.ccl.net> X-Original-From: "Fredrik Blomgren" Date: Thu, 10 Jan 2008 01:57:05 -0500 Sent to CCL by: "Fredrik Blomgren" [fredrik.blomgren^cit.chalmers.se] Dear All I want to compare the potential energy surface for a reaction in gas phase and in liquid phase. I started by finding the transition state in gas phase and mapped out the reaction path by the IRC command. Then I took the structure of the transition state and corresponding hessian in gas phase and performed a transition state optimization in liquid phase using the PCM command. This worked fine and at the end I performed a computation of the hessian. However after this liquid phase optimiation of the transition state I saw in the GAMESS manual that second derivatives are not available using the PCM model in GAMESS, only gradients are avaliable. So that should mean that the optimzation of the transition state works but the computation of the hessian should not work. Imagine my surprise, because I had just computed the hessian using PCM! Does anybody know if it is just that the manual has not been updated, or if my hessian at the liquid phase transition state is wrong. Or have I completely misunderstood something? I got my version of GAMESS in February 2006. Thanks Fredrik From owner-chemistry@ccl.net Thu Jan 10 07:08:01 2008 From: "Alexandre Freitas acf*|*quimica.ufpr.br" To: CCL Subject: CCL:G: error in frequency jobs with gaussian03 (ntrext1) Message-Id: <-36011-080110070317-27324-emnUJGym9/gfN1qaqCvh4w:+:server.ccl.net> X-Original-From: "Alexandre Freitas" Date: Thu, 10 Jan 2008 07:03:13 -0500 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 From owner-chemistry@ccl.net Thu Jan 10 20:35:00 2008 From: "Aimee Tomlinson altomlinson##ngcsu.edu" To: CCL Subject: CCL:G: gassian 2003 problems Message-Id: <-36012-080110191542-9190-0G9GMabWqH2NXwIPQ/GM+g###server.ccl.net> X-Original-From: "Aimee Tomlinson" Date: Thu, 10 Jan 2008 19:15:38 -0500 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' From owner-chemistry@ccl.net Thu Jan 10 21:10:00 2008 From: "Chaim Dryzun chdnew . yahoo.com" To: CCL Subject: CCL: Calculating Continuous Symmetry for wave-functions Message-Id: <-36013-080110115425-14931-OdixjIiI30XsIYGC4FyTvg . server.ccl.net> X-Original-From: Chaim Dryzun Content-Type: multipart/alternative; boundary="0-2041898603-1199980433=:870" Date: Thu, 10 Jan 2008 07:53:53 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Chaim Dryzun [chdnew::yahoo.com] --0-2041898603-1199980433=:870 Content-Type: text/plain; charset=us-ascii Hello, My name is Chaim Dryzun and I am a PhD student of professor David Avnir at the Hebrew University of Jerusalem, Israel. My main interst is measuring symmetry and chirality. My work includes developing new methods for calculating Continuous Symmetry Measures (CSM) and Continuous Chirality Measures (CCM). 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 ? thank you in advance, Chaim Dryzun ____________________________________________________________________________________ Looking for last minute shopping deals? Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping --0-2041898603-1199980433=:870 Content-Type: text/html; charset=us-ascii
Hello,
 
My name is Chaim Dryzun and I am a PhD student of professor David Avnir at the Hebrew University of Jerusalem, Israel. My main interst is measuring symmetry and chirality. My work includes developing new methods for calculating Continuous Symmetry Measures (CSM) and Continuous Chirality Measures (CCM).
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 ?
 
thank you in advance,
Chaim Dryzun

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