CCL:G: Gaussian output problem
- From: Ivo Jacobs <jacobs.ivo|gmail.com>
- Subject: CCL:G: Gaussian output problem
- Date: Tue, 23 Nov 2010 18:15:23 +0100
Sent to CCL by: Ivo Jacobs [jacobs.ivo*|*gmail.com]
Hello Maciek,
I don't actually know if this will solve your problem as I have never
worked with such big systems, but have you tried to use the newzmat
utility to convert the checkpoint file to some other format?
HTH,
Ivo
On 23-11-10 2:45 PM, Maciej Maslyk maciejmarcin.maslyk .. ceu.es wrote:
Sent to CCL by: "Maciej Maslyk" [maciejmarcin.maslyk-,-ceu.es]
Hi everyone,
could you help me with one problem, please? Every time I'm running G03 job I got
problem with outputs. The problem is that I cannot extract structures because
there are stars **** instead of atom numbers higher than 9999. Have you ever had
this problem in your calculation if you had more than 9999 atoms in the system?
It looks like this in output:
9995 1 20001030 -12.655571 46.600810 32.540627
9996 1 20001030 -12.533484 47.134581 33.952118
9997 8 20001021 2.441067 -19.529269 31.331119
9998 1 20001030 2.813824 -19.307495 32.184450
9999 1 20001030 1.933916 -20.325103 31.491166
**** 8 20001021 37.587292 -11.572024 28.812192
**** 1 20001030 37.333847 -11.927328 27.960694
**** 1 20001030 38.095189 -12.272395 29.221488
**** 8 20001021 23.735956 -43.072924 13.135294
**** 1 20001030 23.388276 -42.182008 13.115359
**** 1 20001030 22.974070 -43.624340 13.312930
Do you have any suggestions?
Thanks in advance
Maciek>