From owner-chemistry@ccl.net Sun May 18 15:25:00 2014 From: "=?ISO-8859-15?Q?Markus_Sch=FCtz?= schuhtib]~[physik.tu-berlin.de" To: CCL Subject: CCL:G: transition state (qst2) with empirical dispersion Message-Id: <-50093-140518050530-5015-OenTPwSdQbDjvZ4Tm3BsSQ**server.ccl.net> X-Original-From: =?ISO-8859-15?Q?Markus_Sch=FCtz?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Sun, 18 May 2014 11:06:23 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-15?Q?Markus_Sch=FCtz?= [schuhtib()physik.tu-berlin.de] Hello, I tried to calculate a transition state including empirical dispersion with Gaussian. I used: # b3lyp/aug-cc-pvtz opt=qst2 empiricaldispersion=gd3 freq Unfortunately I got the error message: Symbolic Z-matrix: Charge = 1 Multiplicity = 1 End of file in ZSymb. Without the keyword 'empiricaldispersion' the job is running properly. The input geometry should be ok, it's used from a previous run. I'm using G09D.01. Does anybody have an idea where the problem is, or is it a bug? Regards, Markus -- Markus Schütz Institut für Optik und Atomare Physik AG Dopfer Sekretariat EW 3-1 Technische Universität Berlin Hardenbergstraße 36 10623 Berlin Tel +49 (0)30 314 28670 Raum EW 336