[Columbus] argos problem

[th.mueller at fz-juelich.de]

----- Original Message -----
From: Werner Gyorffy <werner.gyorffy at tyndall.ie>
Date: Tuesday, July 19, 2005 1:33 pm
Subject: [Columbus] argos problem

> Hi all,
> 
> I would like to perform a calculation (CASSCF) for acetylene using 
> an ANO
> basis /Widmark et al TCA 79(1991)419/ but I have technical problem 
> with the
> input. 3s2p1d contraction is used for C, and 3s for the H atoms. 
> iargosfinished everything fine but argos did not work. First, I had 
> to change the
> parameter mconup to 28 in argos2.f, suggested by the program. I 
> recompiledthe standard package with -nox and I tried to run argos 
> again. I got a
> message as follows.
> 
> PGFIO-F-225/list-directed read/unit=5/lexical error-- unknown token 
> type.File name = argosin    formatted, sequential access   record = 
> 118In source file argos2.f, at line number 1033
> 
> Could anyone please help me. (Maybe it is something trivial...)
> 
> Thanks,
> 
> Werner

 This is  an input error or a consequence of your modification of the source code. So first check what 
the compiler asks you to check: 
 Line 1033 in argos2.f to get the format of the input
 line it tries to read and line 118 in the argosin input
file. Also check the logfiles after recompilation.

BTW, using large basis sets you might end up with
more parameter changes in argos - in case of ANO
basis sets it is primarily related to the large 
contraction length. 

Regards,

 Thomas Mueller