CCL:G: G09: Error reading force constants in excited state optimization
- From: Dan Maftei <dan.maftei|a|uaic.ro>
- Subject: CCL:G: G09: Error reading force constants in excited state
optimization
- Date: Fri, 30 Sep 2011 11:45:56 +0300
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