CCL:G: ODP: CCL:G: Gaussian output problem
- From: Ulf Ekström <ulfek-,-few.vu.nl>
- Subject: CCL:G: ODP: CCL:G: Gaussian output problem
- Date: Wed, 24 Nov 2010 14:33:42 +0100
Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek##few.vu.nl]
2010/11/24 MASLYK, MACIEJ MARCIN maciejmarcin.maslyk^-^ceu.es
<owner-chemistry:ccl.net>:
>
> Sent to CCL by: "MASLYK, MACIEJ MARCIN"
[maciejmarcin.maslyk!A!ceu.es]
> Thanks for help but I'm completely begginer in gaussian and also in linux
so can you guys explain this thing with source code more precisely, please?
>
> Sam, I got 15 k atoms and 250 steps so it will kill me if I start changing
stars to numbers manually :)
You should absolutely complain to Gaussian Inc, this is a bug in their
program.
However, to actually solve the problem (if you don't have access to
the Gaussian
source core and/or don't want to rerun your calculation) you can write a simple
script that counts the lines and replaces the stars with the correct number.
If you don't know how to write such a script and you intend to do more work
using this type of quantum chemistry software you should definitely learn to
use a scripting laguage such as Python (www.python.org). For someone who
knows scripting it's less than an hour of work to fix the problem. If
your are lucky
some student will already know how to do this. If everything else
fails send me
an email and I will do it for a modest fee :-)
Regards,
Ulf Ekstrom