[Columbus] argos problem -- done

[Werner Gyorffy]

Hi all,

Some times ago I posted a question about an argos problem. I would like to
say thanks to all who replied, and report the solution I found.

I wrote:

> 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. iargos
> finished 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 recompiled
> the 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 = 118
> In source file argos2.f, at line number 1033
>
> Could anyone please help me. (Maybe it is something trivial...)
>
> Thanks,
>
> Werner

I wanted to use a several contractions from the "Widmark et al TCA
79(1991)419" ANO basis, namely, [3s,2p,1d] out of the [7s,7p,4d,3f] for
carbon. In the argos input generation I selected 3 of the 7 s, 2 of the 7 p,
1 of the 4 d, and 0 (!) of the 3 f functions. I thought that 0 for the
number of f functions would get rid of the f contraction set totally. It
turned out that even if I specified 0 f functions I needed to DELETE the f
contraction set afterwards. Now everything is working fine.

Sorry for that if it was an obvious thing to you.

Regards,

Werner

............................................................................
...
Werner Gyorffy
Ph.D. student
Computational Modelling Group
Tyndall National Institute
Lee Maltings, Prospect Row, Cork, Ireland

Tel: +353 21 4904113
Fax: +353 21 4270271
E-mail: werner.gyorffy at tyndall.ie
WWW:
http://www.tyndall.ie/research/computational-modelling-group/wgyorffy.html