From chemistry-request %-% at %-% server.ccl.net Tue Mar 26 11:54:40 2002 Received: from ns2.tudelft.nl ([130.161.180.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2QGsdp09387 for ; Tue, 26 Mar 2002 11:54:39 -0500 Received: from listserv.tudelft.nl (listserv.tudelft.nl [130.161.180.33]) by mailhost1.tudelft.nl (PMDF V6.0-025 #40924) with ESMTP id <0GTL00K6WAYXVA-!at!-mailhost1.tudelft.nl> for chemistry-!at!-ccl.net; Tue, 26 Mar 2002 17:54:33 +0100 (MET) Received: from stm-ltc2.dct.tudelft.nl (stm-ltc2.dct.tudelft.nl [130.161.196.198]) by listserv.tudelft.nl (8.10.2+Sun/8.10.2) with ESMTP id g2QGsT522356 for ; Tue, 26 Mar 2002 17:54:33 +0100 (MET) Received: from STM-LTC2/SpoolDir by stm-ltc2.dct.tudelft.nl (Mercury 1.47) ; Tue, 26 Mar 2002 17:54:32 +0000 (MET-1MEST) Received: from SpoolDir by STM-LTC2 (Mercury 1.47); Tue, 26 Mar 2002 17:54:28 +0000 (MET-1MEST) Date: Tue, 26 Mar 2002 17:54:27 +0100 From: Martijn Zwijnenburg Subject: oniom calc To: chemistry.,at,.ccl.net Message-id: <3CA0B5D2.28843.4FBE6D "-at-" localhost> MIME-version: 1.0 X-Mailer: Pegasus Mail for Win32 (v3.12c) Content-type: text/enriched; charset=US-ASCII Content-transfer-encoding: 7BIT Priority: normal 0100,0100,0100Hi, 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. Courier New%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 ArialThe 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: Courier New 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 ArialThe 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 Courier New ------------------------------------------------------------------------- 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