From chemistry-request- at -server.ccl.net Tue Mar 26 18:03:22 2002 Received: from bico-de-lacre.iqm.unicamp.br ([143.106.51.234]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2QN3Lp17341 for ; Tue, 26 Mar 2002 18:03:21 -0500 Received: by bico-de-lacre.iqm.unicamp.br (Postfix, from userid 1001) id 89C8A19A3; Tue, 26 Mar 2002 20:03:12 -0300 (BRT) MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <15520.65072.370736.984055 _-at-_)bico-de-lacre.iqm.unicamp.br> Date: Tue, 26 Mar 2002 20:03:12 -0300 From: Ataualpa Albert Carmo Braga To: chemistry ^%at%^ ccl.net Subject: Re: CCL:oniom calc In-Reply-To: <3CA0B5D2.28843.4FBE6D%!at!%localhost> References: <3CA0B5D2.28843.4FBE6D {*at*} localhost> X-Mailer: VM 6.76 under Emacs 20.6.1 Reply-To: atabraga*- at -*iqm.unicamp.br Sender: atabraga- at -iqm.unicamp.br X-URL: http://www.iqm.unicamp.br Hi, Try this: %Chk=oniom_test #P trackio # opt ONIOM(B3LYP/sto-3g:AM1) # NoSymm oniom_test job oniom_test archiving 0 1 SI -0.354 -0.184 0.688 High C -1.345 -0.451 -0.882 Medium H F -1.135 -1.670 -1.475 Medium F -2.703 -0.384 -0.701 Medium F -1.082 0.464 -1.870 Medium H -0.901 0.971 1.390 High H 1.037 0.052 0.322 High H -0.466 -1.381 1.514 High ------ Ata. on Tuesday, 26 Mar 2002 17:54:27, Martijn Zwijnenburg wrote: > Hi, > > When we're performing oniom calcs, using G98, the calculation always > crashes due to the fact that in the high-level part of the calculation > the multiplicity doesn't equal the input value of 1. Looking at the > output it seems that gaussian98 doesn't add the necessary terminating > hydrogens. > > Example we did a calculation on trifluoromethylsilane (CH3F3Si) > wherein we treated the trifluoromethyl part on a medium (AM1) level > whereas the rest of molecule was calculated on the High (DFT) level. > > %Chk=oniom_test > #P trackio > # opt ONIOM(B3LYP/sto-3g:AM1) > # NoSymm > > oniom_test job > oniom_test archiving > > 0 1 > SI -0.354 -0.184 0.688 High > C -1.345 -0.451 -0.882 Medium > F -1.135 -1.670 -1.475 Medium > F -2.703 -0.384 -0.701 Medium > F -1.082 0.464 -1.870 Medium > H -0.901 0.971 1.390 High > H 1.037 0.052 0.322 High > H -0.466 -1.381 1.514 High > > The first AM1 calculation gives no problems but before the DFT part of > the oniom calc starts for the first time the programme crashes with > the following error message: > > ONIOM: generating new system at layer 1 > ONIOM: saving gridpoint 3 > ONIOM: restoring gridpoint 9 > Leave Link 120 at Tue Mar 26 12:12:02 2002, MaxMem= 6291456 cpu: 0.0 > (Enter /usr/local/g98/l301.exe) > Standard basis: STO-3G (5D, 7F) > The combination of multiplicity 1 and 17 electrons is impossible. > Error termination via Lnk1e in /usr/local/g98/l301.exe. > Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. > File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 > > The 17 electrons are just the silicon and the three hydrogens. > Apparently the terminating hydrogen is not added by the program. Does > anybody know what is going wrong here and how to fix the problem? Any > suggestions are more then welcome. > > cheers, > > Martijn > > > > ------------------------------------------------------------------------- > Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis > Delft University of Technology Julianalaan 136 2628 BL Delft The > Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: > M.A.Zwijnenburg%!at!%tnw.tudelft.nl web page: http://come.to/tock > > -= This is automatically added to each message by mailing script =- > CHEMISTRY -8 at 8- ccl.net -- To Everybody | CHEMISTRY-REQUEST -8 at 8- ccl.net -- To > Admins MAILSERV -x- at -x- ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH*- at -*ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl*- at -*ccl.net > > > > -- Ataualpa Albert Carmo Braga atabraga ^at^ iqm.unicamp.br http://www.iqm.unicamp.br