From owner-chemistry%!at!%ccl.net Fri Sep 30 04:50:01 2011 From: "Dan Maftei dan.maftei_._uaic.ro" To: CCL Subject: CCL:G: G09: Error reading force constants in excited state optimization Message-Id: <-45557-110930044610-21321-YOGCPwcHsS9A2zCWaCs99w()server.ccl.net> X-Original-From: Dan Maftei Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 30 Sep 2011 11:45:56 +0300 MIME-Version: 1.0 Sent to CCL by: Dan Maftei [dan.maftei=-=uaic.ro] Dear CCLers, I've experienced problems when trying to mimic the computations described in the Gaussian 09 manual, here: http://www.gaussian.com/g_tech/g_ur/k_scrf.htm. Specifically, when trying to do excited state optimization in solution, using the state-specific approach (Improta et. al.). The steps, as described at the URL mentioned above, work fine in G09 rev. B.01 up to the 4th step, where g09 should read cartesian force constants (Opt=RCFC) written in the checkpoint file during the 3rd step. The fourth step, however, dies immediately after initialization with the following error: --snip-- Cartesian force constants read from checkpoint file: 04-ac.chk Length of force constants on CHK file is 0 NAT3TT is 231 Error termination via Lnk1e in /chimie/soft/g09/l103.exe at Fri Sep 30 11:17:12 2011. Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 --end of log file-- We found that the error is not specific to this molecule or to geometry modifications used to break the molecule symmetry in the excited state. I'm wondering whether performance issues are related to the (re)computation of force constants in the geometry optimization of the excited states, as this job works if removing the RCFC option from the OPT keyword. Many thanks in advance for your response(s). Regards, Dan. -- Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. Carol 1, Nr. 11, 700506 Iasi, Romania Tel: +40 232 201307 E-mail(s): dan.maftei(~)chem.uaic.ro dan.maftei(~)uaic.ro