CCL:G: G03 error in opt+freq
- From: Matthias Gottschalk <gottschalk!A!gfz-potsdam.de>
- Subject: CCL:G: G03 error in opt+freq
- Date: Tue, 11 Dec 2007 11:59:25 +0100
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