From owner-chemistry@ccl.net Sun Jul 23 07:03:58 2006 From: "Hemant Srivastava hemantkrsri(0)md.huji.ac.il" To: CCL Subject: CCL:G: request for help Message-Id: <-32223-060723061447-26093-Xepe/52SZEji7/uTnHkX+A#server.ccl.net> X-Original-From: "Hemant Srivastava" Date: Sun, 23 Jul 2006 06:05:34 -0400 Sent to CCL by: "Hemant Srivastava" [hemantkrsri%x%md.huji.ac.il] Dear Friends, I'm trying to optimize a transition structure in Gaussian-03 by using following keyword hf/6-31g* opt=(ts,calcfc,noeigen,EF) freq but I am getting the following error ************************************************ ** ERROR IN INITEF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Does anyone know how to handle this? Thanking you Hemant Srivastava ======================================================================= From owner-chemistry@ccl.net Sun Jul 23 06:22:32 2006 From: "Hemant Srivastava hemantkrsri/a\md.huji.ac.il" To: CCL Subject: CCL:G: request for help Message-Id: <-32222-060723060822-25503-feDgUzJ38M+Qydrk7CresQ:_:server.ccl.net> X-Original-From: "Hemant Srivastava" Date: Sun, 23 Jul 2006 06:00:46 -0400 Sent to CCL by: "Hemant Srivastava" [hemantkrsri(!)md.huji.ac.il] Dear Friends, I'm trying to optimize a transition structure in Gaussian-03 by using following keyword hf/6-31g* opt=(ts,calcfc,noeigen,EF) freq but I am getting the following error ************************************************ ** ERROR IN INITEF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Does anyone know how to handle this? Thanking you Hemant Srivastava ======================================================================= From owner-chemistry@ccl.net Sun Jul 23 10:44:00 2006 From: "Agalya Govindasamy agalya81|,|gmail.com" To: CCL Subject: CCL: Molecular orbital energies plot Message-Id: <-32224-060723104159-8345-Ea4Sq7G4rMZEo+GmGI/yVA-$-server.ccl.net> X-Original-From: "Agalya Govindasamy" Date: Sun, 23 Jul 2006 10:41:59 -0400 Sent to CCL by: "Agalya Govindasamy" [agalya81(-)gmail.com] I have molecular orbital energies of some systems and i want to plot them in a single figure and compare the energy levels. I am not able to do this using Excel. Could anyone please tell if there is any software to make molecular orbital energy level plots. From owner-chemistry@ccl.net Sun Jul 23 20:05:01 2006 From: "tamar ansbacher etamar(!)fh.huji.ac.il" To: CCL Subject: CCL:G: gamess versus gaussian Message-Id: <-32225-060723142942-19622-2fRcKLUMlH9tgF+JVYEASw[a]server.ccl.net> X-Original-From: "tamar ansbacher" Date: Sun, 23 Jul 2006 14:29:41 -0400 Sent to CCL by: "tamar ansbacher" [etamar*|*fh.huji.ac.il] Hellow. I am trying to do calculation on Xe containing molecules using GAMESS and Gaussian. When using the very small -3-21G basis set, i get the same results in both codes. When using better basis sets, as DZVP or LJ18 ,I get deviations which are not negligible. (I am using the same kind of coordinates in both codes )The problem also appears when caculating Xe itself in the LJ18 basis set. What may be the source to this problem? thanks Tamar From owner-chemistry@ccl.net Sun Jul 23 20:40:00 2006 From: "Jonas Baltrusaitis jasius_1,+,yahoo.com" To: CCL Subject: CCL:G: no convergence in Gaussian IEFPCM Message-Id: <-32226-060723161407-30586-yYe1GfABltLLr2SCVvIS7g[A]server.ccl.net> X-Original-From: "Jonas Baltrusaitis" Date: Sun, 23 Jul 2006 16:14:07 -0400 Sent to CCL by: "Jonas Baltrusaitis" [jasius_1(a)yahoo.com] Dear ccl'ers, while optimizing NaNO3 structure with PCM and radii=pauling (because energy wouldn't converge with PCM defaults) I get max displacement and RMS displacement zero values, but it's still not converged. Energy remains constant during all following iterations... With PCM defaults, though, I get initial smooth convergence for about 5 iterations and then energy starts jumping up and down continuously. Gaussian help graciously pointed me towards G'03, which has no problems with PCM convergence. I, however, firmly believe that G'98 should allow for a convergence, too. Didn't converge without Tight convergence criteria, either. Intial gas phase convergence and reading gues from it didn't work either. What should I do to make it converge? thank You Jonas Baltrusaitis University of Iowa %chk=NaNO3_bid_C2V Freq opt=(maxcycle=500,tight) hf/6-31+g(d) int=(finegrid) Guess=save nosymm scrf=(iefpcm,solvent=water,read) NaNO3 bidentate C2V symmetry hf/6-31+g(d) PCM solvated 0 1 11 0.000000000 0.000000000 -1.887960000 8 0.000000000 -1.062235000 0.046362000 7 0.000000000 0.000000000 0.702321000 8 0.000000000 1.062235000 0.046362000 8 0.000000000 0.000000000 1.888689000 radii=pauling