CCL:G: Gaussian output problem
- From: "Tamas Gunda" <tgunda2**puma.unideb.hu>
- Subject: CCL:G: Gaussian output problem
- Date: Thu, 25 Nov 2010 08:31:09 +0100
Sent to CCL by: "Tamas Gunda" [tgunda2:-:puma.unideb.hu]
Maciek,
You can fix it in a few minutes with Mol2mol. It has an option to read
any
user defined format of coordinates. In this case the first and third
data
columns simply should be regarded as dummy data, so the program simply
skipes them. Thus, the format string should be:
d a d x y z (this is for dummy, atom numbers, dummy, x,y,z)
Having inputted the data they can be outputted in many formats.
Hava look at www.gunda.hu/mol2mol
Tamas Gunda
--------------------------------------------------
From: "Maciej Maslyk maciejmarcin.maslyk ..
ceu.es"
<owner-chemistry[*]ccl.net>
Sent: Tuesday, November 23, 2010 14:45 PM
To: "Gunda, Tamas E " <tgunda2[*]puma.unideb.hu>
Subject: CCL:G: Gaussian output problem
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>