From cmral@mimose3.urz.uni-halle.de Wed May 21 13:43:48 1997 Received: from mlucom3.urz.uni-halle.de for cmral@mimose3.urz.uni-halle.de by www.ccl.net (8.8.3/950822.1) id MAA06789; Wed, 21 May 1997 12:48:57 -0400 (EDT) Received: from mimose2.urz.uni-halle.de by mlucom3.urz.uni-halle.de with Local SMTP (PP); Wed, 21 May 1997 18:48:01 +0200 Received: from mimose3.projekte.urz by mimose2.urz.uni-halle.de (5.0/SMI-SVR4) id AA04635; Wed, 21 May 1997 18:45:11 --100 Received: by mimose3.projekte.urz (5.0/SMI-SVR4) id AA06375; Wed, 21 May 1997 18:32:53 --100 Date: Wed, 21 May 1997 18:32:53 --100 From: cmral@mimose3.urz.uni-halle.de (Thomas Novak) Message-Id: <9705211632.AA06375@mimose3.projekte.urz> Subject: CCL: Looking for program Content-Type: text Apparently-To: CHEMISTRY@www.ccl.net Dear colleagues, in order to examine the reliability of the DFT-treatment, I've been looking for the most efficient way of performing some calculations on our catalyst models with highly sophisticated single reference post-HF methods, such as CCSD[T], CPF or MCPF. A system under investigation is f.i. cationic NiC9H15, consisting of 86 electrons within 246 basis functions. Which commercial program system should best be suitable of doing this large job regarding efficient consumption of cpu-time and storage space and possible restart facilities ? Any suggestions are highly appreciated. -- Thomas From ccl@www.ccl.net Wed May 21 16:57:22 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id QAA07859; Wed, 21 May 1997 16:02:15 -0400 (EDT) Received: from hrz-fserv7.hrz.uni-kassel.de for gdanitz@hrz-serv1.hrz.uni-kassel.de by bedrock.ccl.net (8.8.3/950822.1) id QAA28513; Wed, 21 May 1997 16:02:11 -0400 (EDT) Received: from hrz-serv1.hrz.uni-kassel.de (hrz-serv1.hrz.uni-kassel.de [141.51.192.30]) by hrz-fserv7.hrz.uni-kassel.de (8.8.5/8.8.5) with ESMTP id WAA50108 for ; Wed, 21 May 1997 22:02:10 +0200 Received: (from gdanitz@localhost) by hrz-serv1.hrz.uni-kassel.de (8.8.5/8.8.5) id WAA47919 for chemistry@ccl.net; Wed, 21 May 1997 22:02:10 +0200 From: Robert Gdanitz Message-Id: <199705212002.WAA47919@hrz-serv1.hrz.uni-kassel.de> Subject: Relativistic correction to De of N2. To: chemistry@ccl.net (Computational Chemistry List) Date: Wed, 21 May 1997 22:02:10 +0200 (MES) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers! I wonder if anybody who uses a program able to treat relativistic and electron correlation effects simultaneously can compute for me the relativistic correc- tion to the dissociation energy of N2. According to the Cowan-Griffin approxi- mation in 1st order PT it should amount to ~0.1 kcal/mol, however, I have con- siderable difficulties to get consistent results and accurate literature values seem not to be available. The reason for me being interested in that number is that I am presently pre- paring a paper on calculating the spectroscopic constants of N2 with explicitely correlated CI methods and it looks as if I am indeed approaching 0.1 kcal/mol accuracy. Regards, Robert -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4120 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany From szilagyi@indy.mars.vein.hu Wed May 21 18:03:20 1997 Received: from elod.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.8.3/950822.1) id QAA08112; Wed, 21 May 1997 16:48:27 -0400 (EDT) Received: by elod.vein.hu (5.65/DEC-Ultrix/4.3) id AA03699; Wed, 21 May 1997 22:47:42 +0200 Received: from szilagyi.io.vein.hu ([193.6.32.233]) by almos.vein.hu (5.x/SMI-SVR4) id AA05486; Wed, 21 May 1997 22:49:33 +0200 Message-Id: <33835F03.50FF@mm2.vein.hu> Date: Wed, 21 May 1997 22:45:55 +0200 From: "Robert K. Szilagyi" Reply-To: szilagyi@indy.mars.vein.hu Organization: Muller Lab., University of Veszprem, Hungary X-Mailer: Mozilla 3.01Gold (Win95; I) Mime-Version: 1.0 To: Jeffrey.Nauss@UC.Edu Cc: chemistry@www.ccl.net Subject: Re: CCL:Spartan: MM2 parameters problems References: <9705211137.ZM2398@beryllium.crs.uc.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > SPARTAN MECHANICS (MM2) PROGRAM: SGI/R4K Release 4.1 a2 > (Job run on ucmodl.che.uc.edu) > > test > > Missing angle parameter: 2 19 6 0 (2 1 13) > Dear Jeffrey, the bond angle parameter for an sp2 carbon - sp3 silicon - and an sp3 oxygen is missing. The zero means that this angle is not included in any ring system. You have now two choices. You should check the bibliography, collect the available structural information about the C-Si-O bond angle and then perform a parameter optimisation which normally may take months. The other way is to use the chemical analogy and you can try to guess the missing parameters. (There was a paper published by Dr. Dora Schnurr from the Monsanto Co. in the J. Comp. Chem. 1992 about the "quasi quantitative" quess of missing parameters, but I think you do not have to use this method due to a lucky situation.) The parameter set of the Spartan can give some further information about the bonding for similar silicon compounds: Atom type Force Strain-free MM2 mnemonic Constant Angle numeric type C sp2 Si sp3 C sp3 0.40 110.2 2 19 1 C sp2 Si sp3 C sp2 0.60 109.5 2 19 2 C sp2 Si sp3 H 0.24 109.5 2 19 5 C sp2 Si sp3 Si sp3 0.40 110.2 2 19 19 Taking into account these figures, the force constant should be between 0.6 and 0.24 and the strain free bond angle should be about the ideal sp3 hybrisisation state. If I were you, I choose the 0.60 and 109.5 deg., since the bonding between an sp3 Si and an sp3 O with lone pairs is might be closest to the C sp2 Si sp3 Csp2 situation. Technically, you should edit the params.MM2 file and insert somewhere after the heading BEND (bond angle bending parameters) the line 2: BEND 2 19 6 0.60 109.50 0.0 0.0 0 1 1 1 0.45 109.47 109.51 109.50 0 ... ENDBEND Now, you can submit the MM2 job again and hopefully there will be no further problem. Good luck and let me know if you need further help! Best wishes, -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi Mueller Laboratory ph.d. student Dept. Organic Chemistry University of Veszprem szilagyi@mm2.vein.hu Veszprem, H-8201 POB. 158; Egyetem u. 10. Phone: +36 88 422022 extn. 395 HUNGARY Mobile: +36 20 461413 Fax: +36 88 427492 http://mm1.vein.hu/ ====================================================================== ********** All opinions are my own, NOT my employer's ! ********** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~