From owner-chemistry@ccl.net Sat Aug 18 07:46:01 2007 From: "Aleksandra Rudnitskaya aleksandra.rudnit001||umb.edu" <owner-chemistry()server.ccl.net> To: CCL Subject: CCL:G: graphic software Message-Id: <-34949-070818074244-22964-99X3dMaXVpxz8BXrrsRS5g()server.ccl.net> X-Original-From: "Aleksandra Rudnitskaya" <aleksandra.rudnit001*o*umb.edu> Date: Sat, 18 Aug 2007 07:42:40 -0400 Sent to CCL by: "Aleksandra Rudnitskaya" [aleksandra.rudnit001__umb.edu] I have a very simple question what software do you use to make energy surfaces diagrams? I mean when you finish all the calculations, and you need to publish your results in many cases it is necessary to do the graph with energy surface. It seams that molecules were taken from Gaussian View, Molekel, or smth similar but how do you produce graph? I think all the chemists who deal with energy surface use the same program to create the graph, correct? Thank you very much for any help. Aleksandra From owner-chemistry@ccl.net Sat Aug 18 17:26:01 2007 From: "errol lewars elewars(_)trentu.ca" <owner-chemistry[#]server.ccl.net> To: CCL Subject: CCL:G: graphic software Message-Id: <-34950-070818110024-30703-OrvLLQS/lI8RGDw/I2r21w[#]server.ccl.net> X-Original-From: errol lewars <elewars]![trentu.ca> Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sat, 18 Aug 2007 11:00:26 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars]~[trentu.ca] 2007 August 18 I take it you mean 3D (potential energy surface) graphs of energy versus two geometry parameters, e. g. E vs. one bond length and one bond angle, or E vs. two bond lengths, etc. Such graphs are normally a mesh surface. The raw data comes from a _PES scan_ by a computational program, which creates a table of three parameters, geom1, geom2, and E. All chemists do not use the same program; there are a few popular commercial programs and some free ones which will accept the PES table and create the graph. I suggest you check the CCL archives for information on such programs. If you can't find such info, look up 3D graphing programs with Google, and ask CCL readers for their views on the promising-looking ones. E. Lewars === Aleksandra Rudnitskaya aleksandra.rudnit001||umb.edu wrote: >Sent to CCL by: "Aleksandra Rudnitskaya" [aleksandra.rudnit001__umb.edu] >I have a very simple question what software do you use to make energy surfaces diagrams? I mean when you finish all the calculations, and you need to publish your results in many cases it is necessary to do the graph with energy surface. It seams that molecules were taken from Gaussian View, Molekel, or smth similar but how do you produce graph? I think all the chemists who deal with energy surface use the same program to create the graph, correct? > >Thank you very much for any help. > >Aleksandra> > > > > From owner-chemistry@ccl.net Sat Aug 18 18:05:00 2007 From: "aozkanla[a]purdue.edu" <owner-chemistry__server.ccl.net> To: CCL Subject: CCL:G: G98 Error - "Overflow in Choose" Message-Id: <-34951-070818172837-18418-j6Ghnm4KP+NZ8m3CGAMazg__server.ccl.net> X-Original-From: aozkanla^purdue.edu Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 18 Aug 2007 17:18:46 -0400 MIME-Version: 1.0 Sent to CCL by: aozkanla!^!purdue.edu Dear All, Has anyone ever seen and solved this error in G98? I'm trying to run a single point SCF using DFT (functional makes no difference to generating the error) in conjunction with the WTBS "Well-Tempered Basis Set" for Gadolinium obtained from the EMSL Basis Set Library. Any suggestions? " Projected Huckel Guess. Unable to project full set of read-in orbitals. Projecting just the 34 occupied ones. Unable to project full set of read-in orbitals. Projecting just the 27 occupied ones. <S**2> of initial guess=15.7500 Leave Link 401 at Sat Aug 18 11:51:48 2007, MaxMem= 24000000 cpu: 1.7 (Enter /usr/share/apps/g98-A11.3-power1-aix5.1-i4/linda-exe/l502.exel) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= .0000 .0000 .0000 .0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 600 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Virtual orbitals will be shifted by .200 hartree. Two-electron integral symmetry not used. Keep R1 and R2 integrals in memory in canonical form, NReq= 2180580. IEnd= 367346 IEndB= 367346 NGot= 24000000 MDV= 23322261 LenX= 23322261 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Overflow in Choose. Error termination via Lnk1e in /usr/share/apps/g98-A11.3-power1-aix5.1-i4/linda-exe/l502.exel. Job cpu time: 0 days 0 hours 31 minutes 36.6 seconds." Thanks. From owner-chemistry@ccl.net Sat Aug 18 18:36:00 2007 From: "aozkanla]*[purdue.edu" <owner-chemistry^^^server.ccl.net> To: CCL Subject: CCL: all-electron basis for gd Message-Id: <-34952-070818173423-20833-1e/eNgEBYWZUY6WgOvrDVQ^^^server.ccl.net> X-Original-From: aozkanla[#]purdue.edu Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 18 Aug 2007 16:52:25 -0400 MIME-Version: 1.0 Sent to CCL by: aozkanla_+_purdue.edu Does anyone know an all-electron basis set for Gd (Z=64)? thanks.