Subject: CCL: Re: Queries: GAMESS-UK and 3D QSAR

From: Jens Thomas <j.m.h.thomas_at_dl.ac.uk>
Date: Mon, 06 Sep 2004 17:25:48 +0100

Jeff C wrote:

>I am a novice who is currently learning GAMESS-UK. Can
>someone please tell me what is the silly mistake I am
>making when after my calculation is completed, I can t
>find the optimised atomic coordinates. I know this
>must be trivial to most of you but your input would
>really help me tremendously.
>
Hi Jeff

If you look through your output file, towards the end, you should see a 
line that reads:

                                        **********************
                                        optimization converged
                                        **********************

This marks the start of the section where the information on convergence 
is printed. If you scroll down from this section, you should get to a 
bit that reads:

                                        ===================
                                        nuclear coordinates
                                        ===================

         x              y              z            chg  tag
  ============================================================

Each subsequent line under this table details the optimised x,y and z 
coordinates, charge and tag (label) of the nuceli.

If you have any problems running the code, the quickest way to get help 
is to send an email to: gamess_uk_support_at_daresbury.ac.uk 
<mailto:gamess_uk_support_at_daresbury.ac.uk>

There is also a GAMESS-UK user list, which is described on the GAMESS-UK 
website at:

http://www.cfs.dl.ac.uk/services/email.shtml

Best wishes,

Jens