On= Mar 28, 2012, at 09:56 , makowskm(~)chemia.uj.edu.pl wrote:

Sent to CCL by: = makowskm__chemia.uj.edu.pl
Enforcing symmetrization of the density = matrix should help. It is done by
SCF=3DDSymm.

Sent to CCL by: = "Mr Mi Yang" [agri_chemist\a/yahoo.com]
First of all thanks for replies of Jimenez Vazquez, Cory = Pye and others.
Actually, I = have used Z-matrix made by molden and it works perfect = to
maintain symmetry in G09 = only
for small molecules like = benzene. But for a Fulleren like molecule to
build Z-matrix manually is = almost
impossible.

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= --Apple-Mail-57-301881911-- From owner-chemistry@ccl.net Wed Mar 28 11:26:01 2012 From: "Jaime Martell jaime_martell(0)cbu.ca" To: CCL Subject: CCL: Optimization with B3lyp functional in DFT Message-Id: <-46586-120328103041-9117-6wKlPeCehOBljORFADvong*server.ccl.net> X-Original-From: "Jaime Martell" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 28 Mar 2012 11:30:29 -0300 MIME-Version: 1.0 Sent to CCL by: "Jaime Martell" [jaime_martell*|*cbu.ca] Dear Senthil What this tells you is that HF and B3LYP yield different geometries, which is to be expected if you use different methods. Why would you want to get the same results? Jaime -----Original Message----- > From: owner-chemistry+jaime_martell==cbu.ca()ccl.net [mailto:owner-chemistry+jaime_martell==cbu.ca()ccl.net] On Behalf Of Senthil kumar Krishnasamy supersenthil73_-_gmail.com Sent: March-27-12 10:48 PM To: Jaime Martell Subject: CCL: Optimization with B3lyp functional in DFT Sent to CCL by: "Senthil kumar Krishnasamy" [supersenthil73^gmail.com] Dear all I had optimized the structures of Trifluoromethane sulfonyl fluride [CF3SO2F] and trifluromethane sulfonic acid [CF3SO2OH] with Hartree fock method with equilibrium bond lengths and bond angles between the atoms. But the same compounds are optimized with B3lyp functional; I get a deviation from equilibrium bond length between carbon and sulphur atoms, sulphur and fluorine atoms of 0.02 , 0.05 , and 0.08 respectively. I used the Keywords of int=ultrafine, geom. =conn, opt=vtight with B3lyp functional. I didnt get the equilibrium bond lengths for the above case. The oxidation state of sulphur atom is followed by a value of 6 for both the compounds. I done the freq calculation for the same compounds by HF method and there is no imaginary frequency. What is the key word to be used to get the equilibrium bond length between carbon & sulphur atoms and sulphur & fluorine atoms in the optimization step using B3lyp functional? I expect the possible help from all. Thanks in advance By K. Senthil kumar Faculty of Physics HIndusthan College of engg & tech Coimbatore-32http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Mar 28 12:01:01 2012 From: "Geoffrey Hutchison geoffh:pitt.edu" To: CCL Subject: CCL:G: Field keyword: Gaussian 09 Message-Id: <-46587-120328104328-23160-6EzMuIDat9IbTSE1t7eSYg(!)server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=us-ascii Date: Wed, 28 Mar 2012 10:43:21 -0400 MIME-version: 1.0 (Apple Message framework v1257) Sent to CCL by: Geoffrey Hutchison [geoffh%pitt.edu] On Mar 28, 2012, at 7:12 AM, Avik Sanyal avik.sanyal-.-aci.uni-heidelberg.de wrote: > I am unable to figure out how to specify an octahedral field (simulating the situation where a central atom is surrounded by six point charges in an octahedral geometry) in the above format. Any help will be appreciated. You don't want the field keyword, you want to add point charges: http://www.gaussian.com/g_tech/g_ur/k_charge.htm Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh:_:pitt.edu web: http://hutchison.chem.pitt.edu/ From owner-chemistry@ccl.net Wed Mar 28 16:03:00 2012 From: "Hugo Alejandro Jimenez Vazquez hjimenez=-=woodward.encb.ipn.mx" To: CCL Subject: CCL:G: Opt with Full point group Symmetry in G09 Message-Id: <-46588-120328104925-31225-gMJ4SwB2nBbgmQXD9fisEQ]_[server.ccl.net> X-Original-From: Hugo Alejandro Jimenez Vazquez Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Wed, 28 Mar 2012 09:13:38 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Hugo Alejandro Jimenez Vazquez [hjimenez * woodward.encb.ipn.mx] Hello to All, As I am having the same problems as Yi Yang, I would like to comment in some of the answers he has received so far: > Sent to CCL by: makowskm__chemia.uj.edu.pl > Enforcing symmetrization of the density matrix should help. It is done by > SCF=DSymm I am aware of this option. However it does not work, at least not with C60. I have tried both SCF=DSYMM and SCF=SYMM without success. > Sent to CCL by: Cory Pye [cpye|,|ap.smu.ca] > Hello Mi, > > I recommend the use of opt=z-matrix and a very carefully constructed z-matrix. > >-Cory Pye As Yi Yang comments later (I apologize for the confusion with his name, but I am not familiar with Oriental names), the problem with this approach is that making a z-matrix with the full symmetry of the molecule involves _a lot_ of work, particularly for higher fullerenes with lower symmetry, and still there is no guarantee that it will work in the context of the current issue. I will try that though, and I will keep you posted. > Sent to CCL by: "Mr Mi Yang" [agri_chemist\a/yahoo.com] > > First of all thanks for replies of Jimenez Vazquez, Cory Pye and others. > Actually, I have used Z-matrix made by molden and it works perfect to maintain > symmetry in G09 only for small molecules like benzene. But for a Fulleren like > molecule to build Z-matrix manually is almost impossible. > > Is there any software which can help to build Z-matrix for 3 dimensional > fulleren like big molecule by using some dummy atoms so that it can > maintain symmetry in G09 opt...? > > I observed below mentioned problem in most of molecules with DnD or DnH > symmetries where G09 try to maintain largest Abelian group instead of full > point group. > > I have not included any diffused function in basis set but will check a > bigger set without diffused function. > > regards, > > Mr.MiYang Mi, you should be aware that the z-matrices created by molden _are not_ created in order to represent the symmetry of your molecules. The correct definition of the point group of a molecule within the z-matrix involves careful choosing of the internal coordinates. Gaussian identifies the symmetry from the relative positions of the atoms, not from the way the z-matrix is built (of course, as Cory suggested, the advantage of defining the point group within the z-matrix is that you can choose the opt=zmat Gaussian option for the optimization). As you suspect, the definition of a z-matrix containing the full symmetry of the fullerene would require the use of dummy atoms in order to define at least one of the main axes of symmetry. It would also help if you mentioned which basis set you are using. I can say that I can carry out calculations on C60 (as an example) within the Ih point group with the 3-21G, 6-31G(d), 6-31G(d,p) basis sets. However, the symmetry of the wavefunction is lost with the 6-31+G(d,p) basis set (all within the Hartree-Fock approximation). In addition, I have tried the smallest Dunning cc basis set (cc-pVDZ) and the optimization runs smoothly. However, the inclusion of diffuse functions (AUG-ccpVDZ) creates the same problem as before. So this is not an issue particular to Pople's basis sets. > Sent to CCL by: "Dillen, Jan [jlmd-$-sun.ac.za]" > Hi > Using a Z-matrix for a molecule containing rings is looking for > trouble, unless you use a so-called "Cartesian" Z-matrix. Also, Gaussian > uses (internal) redundant coordinates to minimize the energy, unless your > override that, so all your hard work may be for nothing. > What is not clear from your question is whether the C2h symmetry > structure is an energy minimum and why you insist on higher symmetry. I > suggest to distort the molecule with the eigenvector of the lowest > vibrational frequency, and minimise/maximise to the nearest stationary > point. > Jan Jan is right on the first paragraph. Even if we create a z-matrix with the full symmetry of the molecule, Gaussian uses redundant internal coordinates for the optimization. It is only when the opt=z-mat option is used that the optimization is carried out in internal coordinates. In my particular case the optimization of C60 at the HF/6-31+G(d,p) changes the point group from Ih to Ci, leading to a change in the degrees of freedom for the optimization from 2 to 87. As a result of this change in symmetry, the optimization time goes from less than an hour to more than one day. This is why it is so important, at least for me, to keep the maximum symmetry of the molecule. I guess that if it were not for the time, this would not matter, because even if the optimization is carried out within the Ci point group, the final geometry does have Ih symmetry. Best regards, -- --- Hugo A. Jimenez Vazquez hjimenez|-|woodward.encb.ipn.mx Departamento de Quimica Organica ENCB-IPN Mexico, DF MEXICO From owner-chemistry@ccl.net Wed Mar 28 16:38:00 2012 From: "asmaa El-meligy asmaaphys#%#yahoo.com" To: CCL Subject: CCL:G: problem with degrees of freedom Message-Id: <-46589-120328150225-32293-VufT4urpfczE+bnKnxD02w[*]server.ccl.net> X-Original-From: "asmaa El-meligy" Date: Wed, 28 Mar 2012 15:02:21 -0400 Sent to CCL by: "asmaa El-meligy" [asmaaphys*yahoo.com] Dear All; Calculation of hindered rotation using G03 for some systems gives goes smoothly with some systems while others failed. An error of "problem with degrees of freedom" appears in one case and zero value for corrected partition function for another case.Geom.=modify or Nosym did not help. I highly appreciate if some could help in this respect.