From owner-chemistry@ccl.net Thu Sep 6 03:37:00 2007 From: "Philippe Carbonniere philippe.carbonniere _ univ-pau.fr" To: CCL Subject: CCL:G: error in using the B3LYP/aug-cc-TZVP Message-Id: <-35090-070906032901-30118-QUMMMr75MM7wzm02Pim1ig{}server.ccl.net> X-Original-From: Philippe Carbonniere Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 06 Sep 2007 08:58:26 +0200 MIME-Version: 1.0 Sent to CCL by: Philippe Carbonniere [philippe.carbonniere(-)univ-pau.fr] I confirm. Best, Philippe Carbonniere Alexandr Isayev alex[A]ccmsi.us a écrit : >Sent to CCL by: Alexandr Isayev [alex[A]ccmsi.us] >Dear Lalitha, > >There is no aug-cc-TZVP basis set in gaussian :) One should use aug-cc-pVTZ > >Cheers, >Alexandr > > >Tuesday, September 4, 2007, 7:12:10 PM, you wrote: > >Lslrc> Sent to CCL by: "Lalitha selvam" [lalithasel(a)rediffmail.com] >Lslrc> Hello all.. > >Lslrc> I want to use B3LYP/aug-cc-TZVP with gaussian 03 for the optimised structure with >Lslrc> B3LYP/6-311G**. >Lslrc> but when I am running the input file, its giving me error like this: >Lslrc> >Lslrc> >Lslrc> "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. >Lslrc> B3LYP/aug-cc-TZVP opt,freq >Lslrc> ' >Lslrc> Last state="GCL" >Lslrc> TCursr= 909 LCursr= 7 >Lslrc> Error termination via Lnk1e in /usr/people/g03/l1.exe > >Lslrc> How to rectify and wats the problem in using this basis set.. >Lslrc> >Lslrc> Regards >Lslrc> Lalitha > > > >LslrcLslrcLslrcLslrcLslrcLslrcLslrcLslrcLslrcLslrcLslrcLslrcLslrc> Conferences: >Lslrc> http://server.ccl.net/chemistry/announcements/conferences/ > >LslrcLslrcLslrcLslrcLslrc------------------------------------------------------- >Alexandr Isayev, >Graduate Research Assistant, and System Administrator >, Computational Center for Molecular Structure >and Interactions (CCMSI), >Jackson State University, >Jackson, MS USA > Tel: +(601) 979-1134 >e-mail: alex(at)ccmsi.us > Web: http://www.ccmsi.us >--------------------------------------------------------> > > > > > From owner-chemistry@ccl.net Thu Sep 6 04:12:00 2007 From: "Philippe Carbonniere philippe.carbonniere-x-univ-pau.fr" To: CCL Subject: CCL:G: IR (band) spectrum from calculated frequencies Message-Id: <-35091-070906034058-32737-Nhfj0TOPKwmJ37usGVcJzQ!^!server.ccl.net> X-Original-From: Philippe Carbonniere Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 06 Sep 2007 09:40:48 +0200 MIME-Version: 1.0 Sent to CCL by: Philippe Carbonniere [philippe.carbonniere]~[univ-pau.fr] You can also use molden. An outpout file of gaussian with freq keyword is automatically read via the option Norm. Modes. This gives rise to an IR or Raman (if specified freq=raman) spectrum. Furthermore, you can set the lineshap (lorentzian or gaussian) as well as the half-width. Then, you can click on "to Xmgr" to create an ascii file of your spectrum. Best regards, Philippe Carbonniere Stephen D. Williams willsd^_^appstate.edu a écrit : >Sent to CCL by: "Stephen D. Williams" [willsd+/-appstate.edu] >Chemcraft does this very nicely... reads gaussian and gamess (and >others, I think) outputs, displays stick spectra, can apply gaussian or >lorentzian lineshapes with user settable widths, can scale frequencies, >has user settable interpolation and frequency range, prints out a table >of this data that is trivial to copy and paste as ascii into your >favorite text editor (or probably) spreadsheet. I've been using it for >over a year and am quite pleased with it performance and price... It >has a 30 day free trial period I think. >Steve Williams > > >Peter Burger burger###chemie.uni-hamburg.de wrote: > > > > >>Sent to CCL by: Peter Burger [burger-x-chemie.uni-hamburg.de] >>Hello, >> >>must have been several times.. >> >>I am looking for a program that generates IR spectra, i.e. an ascii >> >> >file > > >>(Lorentz or Gaussian curved) >> >> >>>from the output of frequency calculations of quantum chemistry program >>> >>> >>packages or from an ascii file containing frequency/intensity data, >>respectively. >> >>Thanks in advance. >> >>Best regards >> >>Peter> > > > > > From owner-chemistry@ccl.net Thu Sep 6 10:35:00 2007 From: "Ula Uciechowska urszula.uciechowska=-=pharmazie.uni-halle.de" To: CCL Subject: CCL: DelPhi error Message-Id: <-35092-070906085844-27456-qvNPBSE1TmpeMbMkm9ygZQ*|*server.ccl.net> X-Original-From: "Ula Uciechowska" Date: Thu, 6 Sep 2007 08:58:40 -0400 Sent to CCL by: "Ula Uciechowska" [urszula.uciechowska**pharmazie.uni-halle.de] Dear CClers, I have a question about DELPHI. After running a job I am getting the follow error: maximum of radius records exceeded increase nrmax Can someone me how can I solve it? I tried to increase the limit and recomplie the program but it seems that our complie program couldnt read it? Maybe someone could send me this file? What I could do else to run it? Thanks in advance for help, Best regards Ula From owner-chemistry@ccl.net Thu Sep 6 20:24:00 2007 From: "steve heller srheller[#]nist.gov" To: CCL Subject: CCL: InChI version1.02beta; introducing InChIKey Message-Id: <-35094-070906185919-23286-aJA2Y9M8QI0Aaa+eP/O0bg .. server.ccl.net> X-Original-From: "steve heller" Date: Thu, 6 Sep 2007 18:59:16 -0400 Sent to CCL by: "steve heller" [srheller- -nist.gov] A new beta-release of the InChI software is now available from the IUPAC web site (www.iupac.org/inchi). The principal new features of this release are: (1) A fixed-length (25-character) condensed digital representation of the Identifier to be known asInChIKey. In particular, this will * facilitate web searching, previously complicated by unpredictable breaking of InChI character strings by search engines * allow development of a web-based InChI lookup service * permit an InChI representation to be stored in fixed length fields * make chemical structure database indexing easier * allow verification of InChI strings after network transmission. An example of InChI with its InChKey equivalent is shown below. There is a finite, but very small probability of finding two structures with the same InChIKey. For duplication of only the first block of 14 characters this is 1.3% in a thousand million, equivalent to a single collision in one of 75 databases of one thousand million compounds each. ___________________________________________________________ Caffeine: InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW First block (14 letters), encodes molecular skeleton (connectivity): RYYVLZVUVIJVGH Second block (8 letters), encodes proton positions (tautomers), stereochemistry, isotopes, reconnected layer: UHFFFAOY Flag character, indicates InChI version, presence/absence of fixed H layer,isotopes, and stereochemistry: A Check character: W ___________________________________________________________ (2) Restructured InChI-generating software that separates key steps in its creation from an input chemical structure file. Among other uses, this allows checking of intermediate results to enable easier testing and development of InChI-based applications. (3) Bug fixes designed to withstand malicious attempts to attack a Web server by providing a specially designed InChI string input to InChI binaries. We would welcome reports of your experiences with this new release and, of course, any problems. Alan McNaught (InChI project coordinator) Steve Heller Igor Pletnev Steve Stein Dmitrii Tchekhovskoi