From owner-chemistry@ccl.net Tue Sep 4 00:24:01 2007 From: "nagesh idupulapati nbi002|a|latech.edu" To: CCL Subject: CCL:G: can i use MPW1K method in Gaussian 03 Message-Id: <-35075-070903133200-21507-pa7anqTfydlIpDF1z2N/dA _ server.ccl.net> X-Original-From: "nagesh idupulapati" Date: Mon, 3 Sep 2007 13:31:56 -0400 Sent to CCL by: "nagesh idupulapati" [nbi002[*]latech.edu] hello everyone I want to use MPW1K method for obtaining saddle-point geometries with gaussian 03. but when Iam typing the keyword in the input file, its giving me error like this: "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. MPW1K/6-31++G(D,P) OPT=(TS,NOEIGENTEST ' Last state="GCL" TCursr= 1020 LCursr= 2 Error termination via Lnk1e in /usr/people/g03/l1.exe at Mon Sep 3 12:56:11 2007." Can anybody help me with this problem? Regards Nagesh From owner-chemistry@ccl.net Tue Sep 4 08:00:01 2007 From: "Dipankar Roy dipankarroy- -iitb.ac.in" To: CCL Subject: CCL:G: can i use MPW1K method in Gaussian 03 Message-Id: <-35076-070904053149-19841-hSeqCdGRdtsQeb5E4Ov3nw,server.ccl.net> X-Original-From: "Dipankar Roy" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 4 Sep 2007 13:14:56 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Dipankar Roy" [dipankarroy-,-iitb.ac.in] Hi, MPW1K is called through the following route section in Gaussian The keywords to run MPW1K/6-31+G(d,p) with Gaussian98 are: #mpwpw91/6-31++G*8 IOp(5/45=10000428) IOp(5/46=05720572)IOp(5/47=10001000) The keywords to run MPW1K/6-31+G(d,p) with Gaussian03 are: #mpwpw91/6-31++G** IOp(3/76=0572004280) For mor information see Lynch, B. J., Fast, P. L., Harris, M., and Truhlar, D. G. (2000) Adiabatic Connection for Kinetics, J. Phys. Chem. A 104, 4811. regards, Dipankar > > Sent to CCL by: "nagesh idupulapati" [nbi002[*]latech.edu] > > hello everyone > > I want to use MPW1K method for obtaining saddle-point geometries with > gaussian 03. > > but when Iam typing the keyword in the input file, its giving me error > like this: > > > "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > MPW1K/6-31++G(D,P) OPT=(TS,NOEIGENTEST > ' > Last state="GCL" > TCursr= 1020 LCursr= 2 > Error termination via Lnk1e in /usr/people/g03/l1.exe at Mon Sep 3 > 12:56:11 2007." > > > Can anybody help me with this problem? > > Regards > > Nagesh> > > > *********************************************** Dipankar Roy Graduate Student of Prof. R. B. Sunoj Computational Chemistry Laboratory Dept. of Chemistry Indian Institute of Technology, Bombay India - 400076 Phone: +91-22-2576-4130(lab) URL: http://www.geocities.com/dipankar_roy79/dipankar.html *********************************************** A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI From owner-chemistry@ccl.net Tue Sep 4 08:33:00 2007 From: "Stan van Gisbergen vangisbergen~~scm.com" To: CCL Subject: CCL: Amsterdam Density Functional software, version ADF2007 released Message-Id: <-35077-070903101106-30115-7RayXS251GqIssaWkmwxDw!A!server.ccl.net> X-Original-From: Stan van Gisbergen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Mon, 3 Sep 2007 15:09:54 +0200 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Stan van Gisbergen [vangisbergen]_[scm.com] Dear CCL subscribers, The Amsterdam Density Functional package (ADF) is a premium quality software package for quantum chemistry and materials science research using Density Functional Theory (DFT). ADF offers various spectroscopic properties and environment models for almost any molecule, and excels at transition metal and heavy element compounds. Scientific Computing & Modelling (SCM) has now released version ADF2007 (http://www.scm.com/News/NewinADF2007.pdf). * For periodic structures (BAND program): Geometry optimizations and Time-Dependent DFT enhancements * GUI enhancements: remote job control, export movies, more visualization options, surface builder * Improved geometry optimization, transition state search, and SCF convergence * Vibrational Circular Dichroism spectra * MO6 xc energy functionals * Parallel Windows desktop version * Spin-orbit coupled gradients * Check the release notes for other enhancements: http://www.scm.com/ Doc/Doc2007.01/Background/Updates/page1.html Download a free 30-day trial: http://www.scm.com/SCMForms/ TrialRequest.jsp or contact us for further information. Best regards, Stan van Gisbergen, on behalf of the SCM team. http://www.scm.com E-mail: info_+_scm.com From owner-chemistry@ccl.net Tue Sep 4 10:57:01 2007 From: "Cenk Selcuki cselcuki||yahoo.com" To: CCL Subject: CCL:G: can i use MPW1K method in Gaussian 03 Message-Id: <-35078-070904064426-28003-Gi3azJQW7OgxmNjVxt1d9Q%%server.ccl.net> X-Original-From: Cenk Selcuki Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 4 Sep 2007 02:44:14 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Cenk Selcuki [cselcuki(0)yahoo.com] Dear Nagesh, If I do not remember it wrong, you can use the method in G03 but only by defining IOp values not the keyword you have used. You can find the IOp values from the original paper of the method by D. Truhlar et al. I hope this helps. Best Regards, Cenk Selcuki --- "nagesh idupulapati nbi002|a|latech.edu" wrote: > > Sent to CCL by: "nagesh idupulapati" > [nbi002[*]latech.edu] > > hello everyone > > I want to use MPW1K method for obtaining > saddle-point geometries with gaussian 03. > > but when Iam typing the keyword in the input file, > its giving me error like this: > > > "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT > LINE. > MPW1K/6-31++G(D,P) OPT=(TS,NOEIGENTEST > ' > Last state="GCL" > TCursr= 1020 LCursr= 2 > Error termination via Lnk1e in > /usr/people/g03/l1.exe at Mon Sep 3 12:56:11 2007." > > > Can anybody help me with this problem? > > Regards > > Nagesh > > > > -= This is automatically added to each message by > the mailing script =- > To recover the email address of the author of the > message, please change > the strange characters on the top line to the ^ > sign. You can also > look up the X-Original-From: line in the mail > header.> > E-mail to administrators: CHEMISTRY-REQUEST^ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > ____________________________________________________________________________________ Shape Yahoo! in your own image. Join our Network Research Panel today! http://surveylink.yahoo.com/gmrs/yahoo_panel_invite.asp?a=7 From owner-chemistry@ccl.net Tue Sep 4 11:59:01 2007 From: "Anne Rutland ccdc-announce_-_ccdc.cam.ac.uk" To: CCL Subject: CCL: Gold v.3.2 and GoldMine v.1.0 Message-Id: <-35079-070904115103-8839-Gb3mptse5GVVRLlIGA81nA ~ server.ccl.net> X-Original-From: "Anne Rutland " Date: Tue, 4 Sep 2007 11:50:59 -0400 Sent to CCL by: "Anne Rutland " [ccdc-announce:ccdc.cam.ac.uk] The Cambridge Crystallographic Data Centre are pleased to announce the release of GOLD v.3.2, software for ligand/protein docking and GoldMine v.1.0, new software for the analysis of docking results. GoldMine v.1.0 is a standalone program which builds on the CCDC program SILVER but has significantly enhanced functionality. Free licences are in general available to existing GOLD users. SILVER continues to be supported for this release. New Features included in GOLD v.3.2: * Implementation of the Astex Statistical Potential scoring function. * Option to allow generation of diverse sets of solutions differentiated by user specified RMSD thresholds. Features available in GoldMine v.1.0: * A high quality visualiser for visualising and analysing individual ligand poses within one or more protein models. * A facility to create databases of docking solutions output from GOLD. (Please contact the CCDC if interested in using GoldMine with other docking packages). * The ability to quickly filter down large sets of docking data. Ranges for several descriptors calculated over all docking poses, can be set and the ranges combined in Boolean fashion to create sets of docking poses satisfying appropriate criteria. * The ability to combine and manipulate sets of docking data obtained for different protein models. * The facility to calculate descriptors that further describe docking poses. These descriptors may quantify H-bond or lipophilic interactions in particular areas of the active site, for instance. * Histogram and scatter plot functionality. Further technical information can be found at http://www.ccdc.cam.ac.uk/products/ Please contact admin-#-ccdc.cam.ac.uk if interested in evaluating this software. From owner-chemistry@ccl.net Tue Sep 4 21:39:00 2007 From: "Lalitha selvam lalithasel#%#rediffmail.com" To: CCL Subject: CCL:G: error in using the B3LYP/aug-cc-TZVP Message-Id: <-35080-070904201213-18777-JpMPgdbZ2G8habh+z+wiIQ++server.ccl.net> X-Original-From: "Lalitha selvam" Date: Tue, 4 Sep 2007 20:12:10 -0400 Sent to CCL by: "Lalitha selvam" [lalithasel(a)rediffmail.com] Hello all.. I want to use B3LYP/aug-cc-TZVP with gaussian 03 for the optimised structure with B3LYP/6-311G**. but when I am running the input file, its giving me error like this: "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. B3LYP/aug-cc-TZVP opt,freq ' Last state="GCL" TCursr= 909 LCursr= 7 Error termination via Lnk1e in /usr/people/g03/l1.exe How to rectify and wats the problem in using this basis set.. Regards Lalitha From owner-chemistry@ccl.net Tue Sep 4 22:52:01 2007 From: "Alexandr Isayev alex[A]ccmsi.us" To: CCL Subject: CCL:G: error in using the B3LYP/aug-cc-TZVP Message-Id: <-35081-070904224348-2132-oZyCmmi1Zi6Saa9t56UyEA-.-server.ccl.net> X-Original-From: Alexandr Isayev Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 4 Sep 2007 21:43:39 -0500 MIME-Version: 1.0 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 Tue Sep 4 23:39:01 2007 From: "immanuel feng feng.immanuel#%#gmail.com" To: CCL Subject: CCL:G: can i use MPW1K method in Gaussian 03 Message-Id: <-35082-070904044738-2871-PJt8ydCk2WxgzvfEA1Aeog:-:server.ccl.net> X-Original-From: "immanuel feng" Content-Type: multipart/alternative; boundary="----=_Part_8212_17979921.1188895648676" Date: Tue, 4 Sep 2007 16:47:28 +0800 MIME-Version: 1.0 Sent to CCL by: "immanuel feng" [feng.immanuel=gmail.com] ------=_Part_8212_17979921.1188895648676 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, the keyword for running MPW1K is mpwpw91, you may type in the keyword like "mpwpw91/6-31++G(D,P)" 2007/9/4, nagesh idupulapati nbi002|a|latech.edu : > > > Sent to CCL by: "nagesh idupulapati" [nbi002[*]latech.edu] > > hello everyone > > I want to use MPW1K method for obtaining saddle-point geometries with > gaussian 03. > > but when Iam typing the keyword in the input file, its giving me error > like this: > > > "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > MPW1K/6-31++G(D,P) OPT=(TS,NOEIGENTEST > ' > Last state="GCL" > TCursr= 1020 LCursr= 2 > Error termination via Lnk1e in /usr/people/g03/l1.exe at Mon Sep 3 > 12:56:11 2007." > > > Can anybody help me with this problem? > > Regards > > Nagesh> > > > ------=_Part_8212_17979921.1188895648676 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, the keyword for running MPW1K is mpwpw91, you may type in the keyword like "mpwpw91/6-31++G(D,P)"

2007/9/4, nagesh idupulapati nbi002|a|latech.edu <owner-chemistry]*[ccl.net>:

Sent to CCL by: "nagesh  idupulapati" [nbi002[*]latech.edu]

hello everyone

I want to use MPW1K method for obtaining saddle-point geometries with gaussian 03.

but when Iam typing the keyword in the input file, its giving me error like this:


"QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
MPW1K/6-31++G(D,P) OPT=(TS,NOEIGENTEST
  '
Last state="GCL"
TCursr= 1020 LCursr=    2
Error termination via Lnk1e in /usr/people/g03/l1.exe at Mon Sep  3 12:56:11 2007."


Can anybody help me with this problem?

Regards

Nagesh



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