From owner-chemistry@ccl.net Tue Dec 11 09:06:00 2007 From: "Matthias Gottschalk gottschalk++gfz-potsdam.de" To: CCL Subject: CCL:G: G03 error in opt+freq Message-Id: <-35799-071211085941-17083-R1aK4A4d99X4ldxXNJHngw-x-server.ccl.net> X-Original-From: Matthias Gottschalk Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Tue, 11 Dec 2007 11:59:25 +0100 Mime-Version: 1.0 (Apple Message framework v915) Sent to CCL by: Matthias Gottschalk [gottschalk~~gfz-potsdam.de] I try to do to calculate thermodynamic properties for an isolated NaCl molecule using Gaussian03 using the following input: --------------------- chk=nacl.chk %mem=2048MB %nproc=2 # opt freq=anharmonic MP2/cc-pVDZ temperature=298.15 pressure=0.9869233 NaCl 0 1 Na 0.000 0.000 -1.2 Cl 0.000 0.000 1.2 --------------------- The optimisation finds a stationary point but the run fails then with: --------------------- Exact polarizability: 19.331 0.000 19.331 0.000 0.000 27.235 Approx polarizability: 12.943 0.000 12.943 0.000 0.000 18.312 ---------------------------------------------------------------------- VibRot Analysis only for Min. and TS Error termination via Lnk1e in /home/exp/mgott/bin/g03/l716.exe at Tue Dec 11 1 1:31:42 2007. Job cpu time: 0 days 0 hours 1 minutes 40.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 14 Scr= 1 --------------------- I found similar questions on the net but no solution. Can somebody help? Matthias -- Prof. Dr. Matthias Gottschalk GeoForschungsZentrum Sektion 4.1 Telegrafenberg 14473 Potsdam Germany tel/fax +49 (0) 331 288-1418/1402