From owner-chemistry@ccl.net Fri Apr 13 04:13:01 2007 From: "Jens Spanget-Larsen spanget|a|ruc.dk" To: CCL Subject: CCL:G: Gaussian isotope calculation Message-Id: <-34037-070413041145-3257-070kFbdsCnN5V6NYnQ5SvQ~!~server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 13 Apr 2007 10:11:32 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget++ruc.dk] Dear Robert, here is an example of an input file that works. Jens >--< ______________________ #t opt freq(Readiso) Heavy Water 0 1 O H 1 0.96 H 1 0.96 2 109. 298.150 1.0 16 2 2 ______________________ ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget---ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ Robert W. Zoellner rwz7001~!~humboldt.edu wrote: > > Sent to CCL by: "Robert W. Zoellner" [rwz7001=-=humboldt.edu] > Greetings All! > > I would like to run some Gaussian calculations on some simple molecules > in which the molecules contain specific isotopes. That is, I'd like to > run a calculation on benzene, for example, with all carbon-13 and all > hydrogen-2 rather than the normal calculation. Unfortunately, when I > run these calculations using the freq(readisotopes) command, I > continually get error messages. > > Could someone please send me an input file that works on an isotope > calculation so that I could find out where in my input file I'm missing > some character or whatever? > > Thanks very much. > > All the best, > > Bob Z. > > Robert W. Zoellner, Ph.D. > Professor and Chair > Department of Chemistry > Humboldt State University > One Harpst Street > Arcata, California 95521-8299 > > telephone: (707) 826-3244 > fax: (707) 826-3279http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > From owner-chemistry@ccl.net Fri Apr 13 06:32:03 2007 From: "Alimet Sema Ozen semaozen,+,sabanciuniv.edu" To: CCL Subject: CCL: TD-DFT Message-Id: <-34038-070413035720-1528-OANW68yUcmxBgEcS8ZT1Uw||server.ccl.net> X-Original-From: Alimet Sema Ozen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-9 Date: Fri, 13 Apr 2007 09:50:22 +0300 MIME-Version: 1.0 Sent to CCL by: Alimet Sema Ozen [semaozen[a]sabanciuniv.edu] Hello, In a conjugated system like a cyanine dye, you might want to try level shifting. SCF=(vshift=300) for example... Best Regards, Alimet Quoting "Robert E Connors rconnors .. WPI.EDU" : > > Sent to CCL by: Robert E Connors [rconnors_+_WPI.EDU] > I am trying to carry out a TD-DFT calculation on a fairly large cyanine > dye. I find that the calculation seems to be in an endless loop of > permuting states from old states to new states. Any way to get this to > converge? > . > . > New state 1 was old state 3 > New state 3 was old state 1 > Iteration 2 Dimension 18 NMult 610 > New state 1 was old state 2 > New state 2 was old state 1 > New state 3 was old state 1 > Iteration 3 Dimension 24 NMult 616 > New state 2 was old state 1 > New state 3 was old state 2 > Iteration 4 Dimension 30 NMult 622 > . > . > . > ------------------------------------------------------------------------ > Robert E. Connors > Professor > Department of Chemistry and Biochemistry > Worcester Polytechnic Institute > Worcester,MA 01609 > email:rconnors],[wpi.edu > phone:(508) 831-5394 > fax:(508) 831-5933> > > From owner-chemistry@ccl.net Fri Apr 13 08:46:00 2007 From: "Marianna Marianna marianna.fanti###unibo.it" To: CCL Subject: CCL: ORCA --- how to read in MOs for restart? Message-Id: <-34039-070413084520-19465-1TX1ljP7QbCSnUe4f9MR0w*server.ccl.net> X-Original-From: "Marianna Marianna" Date: Fri, 13 Apr 2007 08:45:16 -0400 Sent to CCL by: "Marianna Marianna" [marianna.fanti(_)unibo.it] Dear CCL, thanks to the answer of subscribers, I got to know tha package ORCA and now I'm trying to use it. For the moment I'm interested in semiempirics, but I'll use also its other many features, in the future. By the way, it's a very flexible package with a very good manual. Thanks again. Semiempirics in ORCA do not benefit of direct SCF and require a lot of memory (I'm running trials with quite big systems w MNDO). It is possible to know in which format ORCA reads the MOs for restarting, so that I can converge a first SCF with a program of mine and THEN make ORCA read the result? Once I know the format, is it enough to rename my file.ext to whatever.gbw? Is there a place where the ORCA community can share this kind of question or is CCL the right place? I've seen in ORCA web page the section community, but not understood how it worked. Regards, Marianna -- ----------------------------------------------------------------- Marianna Fanti, PhD, Dip. di Chimica "G. Ciamician" University of Bologna, Phone +39-0512099521, web: www.ciam.unibo.it/models/mari ----------------------------------------------------------------- From owner-chemistry@ccl.net Fri Apr 13 12:10:01 2007 From: "rajesh c rajesh_chinagandham-,-rediffmail.com" To: CCL Subject: CCL: POV-ray Message-Id: <-34040-070413114141-26004-htAEnkSeTC6LrSGHsG67Mw]=[server.ccl.net> X-Original-From: "rajesh c" Date: Fri, 13 Apr 2007 11:41:36 -0400 Sent to CCL by: "rajesh c" [rajesh_chinagandham|-|rediffmail.com] hi all.. 1)Pls suggest some good freeware to generate .pov file to use them to render in POV_ray program. or 2)Pls suggest some freeware which produces the same or better quality images than POV_ray thanx in advance From owner-chemistry@ccl.net Fri Apr 13 12:56:01 2007 From: "Hugo Vazquez-Lima monstrilio{}gmail.com" To: CCL Subject: CCL: Molecular orbital discrepancy in transition metal DFT calculations Message-Id: <-34041-070413124522-13565-/CHfpVkiIlGe7Xr2zdI6bg..server.ccl.net> X-Original-From: "Hugo Vazquez-Lima" Date: Fri, 13 Apr 2007 12:45:18 -0400 Sent to CCL by: "Hugo Vazquez-Lima" [monstrilio===gmail.com] Dear All: I have been calculating geometry optimizations with DFT for some Molybdenum III complexes in a doublet ground state and I have found that the energy of the SOMO orbitals is always lower than the energy of the HOMO and some times even lower in energy than HOMO 1. When the calculations are carried out with the symmetry off the results are the same. The complexes with multiplicity of quartet also present some inconsistencies in the molecular orbital's energy ordainment. I have been made the optimization calculations in Jaguar with BP86 and BHandHLYP functionals. Does anyone have encountered this problem? It would be very helpful if someone could provide me a reference about this. Thank you Hugo Vazquez Lima monstrilio]![gmail.com Instituto de Investigacin en Materiales UNAM-Mexico From owner-chemistry@ccl.net Fri Apr 13 15:08:01 2007 From: "Mark Thompson mark|a|arguslab.com" To: CCL Subject: CCL: POV-ray Message-Id: <-34042-070413141123-22370-9Mn8eBeOvKthsqLZDbviHw(-)server.ccl.net> X-Original-From: Mark Thompson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 13 Apr 2007 10:16:51 -0700 MIME-Version: 1.0 Sent to CCL by: Mark Thompson [mark:arguslab.com] Hi Rajesh, ArgusLab (www.arguslab.com) exports POV-Ray files. Mark rajesh c rajesh_chinagandham-,-rediffmail.com wrote: > Sent to CCL by: "rajesh c" [rajesh_chinagandham|-|rediffmail.com] > hi all.. > 1)Pls suggest some good freeware to generate .pov file to use them to render in POV_ray program. > or > 2)Pls suggest some freeware which produces the same or better quality images than POV_ray > > thanx in advance> > > > > > -- ************************************ Mark Thompson Seattle, WA http://www.arguslab.com mark[#]arguslab.com ************************************ From owner-chemistry@ccl.net Fri Apr 13 15:45:01 2007 From: "Jan Labanowski janl(~)speakeasy.net" To: CCL Subject: CCL: NIH new FOA for Cheminformatics Reasearch Centers Message-Id: <-34043-070413151835-1310-J9pkSqFr45Mr7lNj4nZb3g**server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 13 Apr 2007 19:18:28 +0000 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [janl**speakeasy.net] -- Posted on behalf of Ajay -- Dear Colleague, As part of NIH's continued support of Cheminformatics a new FOA is out announcing the setting up of the Cheminformatics Reasearch Centers, a part of the Molecular Libraries Roadmap Initiative. The FOA can be found at the following link: http://grants1.nih.gov/grants/guide/pa-files/PAR-07-353.html Details about the MLI initiative can be found at http://nihroadmap.nih.gov/molecularlibraries/ --------------------- Ajay, Ph.D. Program Director, Cheminformatics NHGRI, NIH Suite 4076, MSC 9305 5635 Fishers Lane Rockville, MD 20892 Em: ajaydr/./mail.nih.gov Ph: (+1) 301 496 7531 Fx: (+1) 301 480 2770 Courier Service: Use 20852 as zip code. From owner-chemistry@ccl.net Fri Apr 13 16:24:01 2007 From: "Arun Venkatnathan arun(-)chem.ucla.edu" To: CCL Subject: CCL: POV-ray Message-Id: <-34044-070413145910-27316-5vYWSLDOSqIHEMNT+J1wWQ,,server.ccl.net> X-Original-From: Arun Venkatnathan Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 13 Apr 2007 10:36:02 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Arun Venkatnathan [arun{}chem.ucla.edu] A good quality freeware program is VMD (Visual Molecular Dynamics) and produces excellent quality images. Available for download for many platforms. Check the website. http://www.ks.uiuc.edu/Research/vmd/ Regards, - Arun - On Fri, 13 Apr 2007, rajesh c rajesh_chinagandham-,-rediffmail.com wrote: > > Sent to CCL by: "rajesh c" [rajesh_chinagandham|-|rediffmail.com] > hi all.. > 1)Pls suggest some good freeware to generate .pov file to use them to render in POV_ray program. > or > 2)Pls suggest some freeware which produces the same or better quality images than POV_ray > > thanx in advance> > > From owner-chemistry@ccl.net Fri Apr 13 16:53:01 2007 From: "Warren DeLano warren.:.delsci.com" To: CCL Subject: CCL: POV-ray Message-Id: <-34045-070413160831-31331-YJqBPGjX9+9KAv6RN8fKFA]|[server.ccl.net> X-Original-From: "Warren DeLano" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 13 Apr 2007 13:17:20 -0700 MIME-Version: 1.0 Sent to CCL by: "Warren DeLano" [warren- -delsci.com] > 1)Pls suggest some good freeware to generate .pov file to use them to > render in POV_ray program. Open-Source PyMOL(*) > 2)Pls suggest some freeware which produces the same or better quality > images than POV_ray Open-Source PyMOL(*) Cheers, Warren (*) to use PyMOL as freeware, you may need to compile the source code yourself. > -----Original Message----- > From: owner-chemistry(_)ccl.net [mailto:owner-chemistry(_)ccl.net] > Sent: Friday, April 13, 2007 9:59 AM > To: Warren DeLano > Subject: CCL: POV-ray > > > Sent to CCL by: "rajesh c" [rajesh_chinagandham|-|rediffmail.com] > hi all.. > 1)Pls suggest some good freeware to generate .pov file to use them to > render in POV_ray program. > or > 2)Pls suggest some freeware which produces the same or better quality > images than POV_ray > > thanx in advance> > > > > >