From gammadas@telis.org Sun Jul 5 13:46:05 1998 Received: from mail-01.telis.org (mail-01.telis.org [204.71.76.230]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA29355 Sun, 5 Jul 1998 13:46:04 -0400 (EDT) Received: from [207.49.121.61] (s18-pm10.snaustel.campus.mci.net [207.49.121.61]) by mail-01.telis.org (8.9.0/8.8.8) with SMTP id KAA24290 for ; Sun, 5 Jul 1998 10:45:28 -0700 (PDT) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sun, 5 Jul 1998 12:45:54 -0500 To: chemistry@www.ccl.net From: gammadas@telis.org (Goutam Das) Subject: phosphate/phosphonate--diol complexes Hello CCLers! I wonder if any of you have come across computed (ab initio and NOT molmech) / X-ray crystal structures of Phosphate/Phosphonate::::Diol/Triol/Glycoside complexes and if so, would deeply appreciate if you could kindly send me the relevant references and/or websites. Thanx very much in advance. Goutam Das GOUTAM DAS, Ph.D RESEARCH SCIENTIST BETZDEARBORN, HPG INC PO BOX 4300 9669 GROGANS MILL ROAD THE WOODLANDS, TX 77387-4300 (W) 281.367.6201 xt 425 email:gammadas@telis.org goutam.das@betzdearborn.com From slawek@alchmist.scs.uiuc.edu Sun Jul 5 14:46:57 1998 Received: from labrador.scs.uiuc.edu (labrador.scs.uiuc.edu [130.126.227.79]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA29742 Sun, 5 Jul 1998 14:46:56 -0400 (EDT) Received: from piglet (piglet.scs.uiuc.edu [130.126.227.130]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id NAA17996; Sun, 5 Jul 1998 13:30:53 -0500 (CDT) From: "Slawek Janicki" To: "GAMESS Users" , "CCL" Subject: Scale factor for CASSCF freq and ZPE? Date: Sun, 5 Jul 1998 13:47:29 -0500 Message-ID: <000101bda845$5d3e0f80$82e37e82@piglet.scs.uiuc.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 Has anybody calculated scale factors for CASSCF frequencies and ZPE? If yes, what are they? I use the 6-31G* basis set for this particular problem. (Sorry for crossposting if you are both on CCL and GU) Thanks Slawomir Janicki slawek@alchmist.scs.uiuc.edu From mattacf@mcmail.CIS.McMaster.CA Sun Jul 5 17:20:14 1998 Received: from mcmail.CIS.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.20.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA00753 Sun, 5 Jul 1998 17:20:13 -0400 (EDT) Received: from localhost (mattacf@localhost) by mcmail.CIS.McMaster.CA (8.8.8/8.8.8) with SMTP id RAA12748 for ; Sun, 5 Jul 1998 17:20:09 -0400 (EDT) Date: Sun, 5 Jul 1998 17:20:09 -0400 (EDT) From: "C.F. Matta" To: chemistry@www.ccl.net Subject: Summary: Potential Enery Scan in G94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I would like to thank Doctors Douglas Fox, Darko Babic, and Stefan Fau for their help in solving my problems with Potential Energy Surface (PES) scan in Gaussian94. The complete answer is really a combination of the 3 replies.. and the job is currently running as I am writing. This summary comprizes the following sections: 1. The problem as posted 2. The complete solution that worked (actually a combination of the three responses) 3. The individual responses of Douglas Fox, Darko Babic, and Stefan Fau Cherif Matta Graduate student Chemistry Dept. McMaster University Hamilton, Ontario ================================================== 1. THE ORIGINAL PROBLEM =================================================== I am trying to perform a potential energy surface scan using Gaussian94. It is the first time I try this option and the manual is not very clear as to how should one handle the following situation: 1. I optimized the z-matrix keeping three torsion angles as constants (froozen). 2. I want to use the optimized geometry from the check point file as an input to the potential energy scan BUT would like to keep ONE of the previously frozen torsions as it is, while perform the PES on the TWO others. Below, please find my input (com) file and the error message I get in my (log) file. INPUT (COM) FILE # rhf/3-21g scan opt=(AddRedundant, readfc) scf=direct scf=tight geom=modify geom=(noangle, nodistance) Diacetyl glycoluril model (with demethylated Nitrogens), June 1998. 0 1 tor5 180.0 11 30.0 tor17 180.0 11 30.0 ERROR MESSAGE IN THE LOG FILE ---------------------------------------------------------------------- # rhf/3-21g* scan opt=(AddRedundant, readfc) scf=direct 6d scf=tight g eom=modify geom=(noangle, nodistance) ---------------------------------------------------------------------- Unrecognized IType=10. Error termination via Lnk1e in /usr/people/gauss/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 ================================================== 2. THE COMPLETE SOLUTION =================================================== # rhf/3-21g* opt=(Z-matrix, ReadFC) geom=(modify, noangle, nodistance) Diacetyl model (with demethylated Nitrogens), June 1998. 0 1 8 7 2 3 180.0 S 11 30.0 16 18 19 20 180.0 S 11 30.0 ================================================== 3. INDIVIDUAL RESPONSES =================================================== DOUGLAS FOX ============ From: Doug Fox Prof. Matta, The immediate problem I note is that you are trying to mix Z-matrix internals with redundant internals. Second, you have both SCAN and OPT on the same route. Third, you have used the keyword GEOM twice and should group all three options with one instance of GEOM. Similarly you should group the options for SCF or omit them as SCF=Direct is default and SCF=Tight is default for an optimization. What I would recommend in such a case is that stick with a Z-matrix description since you have previously optimized this way. You then need to decide if you want to do a SCAN or an OPT. A relaxed potential energy scan with one fixed dihedral and the other two fixed to a series of values but all other variables optimized can be done with # .... OPT=(Z-matrix,ReadFC) Geom=(Modify,NoAng,NoDist) Relaxed PES 0 1 tor5 180.0 S 11 30.0 tor17 180.0 S 11 30.0 Slightly cheaper would be a simple scan but this does not allow the rest of the structure to relax. Here just use SCAN and the input you have. Douglas J. Fox Director of Technical Support help@gaussian.com DARKO BABIC ============ From: Darko Babic Hi! I think that Gaussian can not combine PES SCAN and PARTIAL optimiza- tion. So for each point on a grid of fixed parameters (you have just one - the frozen torsional angle) I prepare a (more or less) separate job with explicit constant and variable parameters, and with POpt instead of Opt. Maybe one could use the "Modify" option for changing the geometry >from the previous job, but this would be a sequence of separate jobs any- way. If you need more information or if there is another solution, please, let me know. Sincerely, Darko Babic STEPHAN FAU ============ From: Stefan Fau Reply-To: fau@mailer.uni-marburg.de Hi Cherif, the correct notation for stepped dihedral angles is: N1 N2 N3 N4 [value, not neccessary with geom=modify] s steps stepsize N is the number of an atom in the geometry specification, not counting dummies. In your input, you used torsN to specify some dihedrals, which only works in conjunction with a z-matrix. You also forgot the s between value and the steps parameter. Regards, Stefan --------------------------------------------------- Stefan Fau fau@mailer.uni-marburg.de FB Chemie der Philipps-Universitaet Marburg Hans-Meerwein-Str. D-35032 Marburg