[molpro-user] FW: MOLPRO problem ---- Too many records

[Martin Diefenbach]

Dear Jan,

if you do not need the specific record after the loop you could try to 
rename (ie. move) or delete that record using the "data" directive (see 
http://www.molpro.net/info/2012.1/doc/manual/node75.html ), e.g. suppose 
you do an mcscf such as

do i=1,200
...
{multi
  save,ref=4000.2
}
...
{ci
  select,4000.2,,0.01
}

  you could move/reset record 4000.2 in each loop-step and
  put 4000.2 somewhere else (to 4100.2) using

{data,rename,4000.2,4100.2}
enddo
---

Perhaps this procedure is transferable to your situation...
Best wishes,
Martin
-- 
Dr. Martin Diefenbach
Institut für Anorganische und Analytische Chemie
der Johann Wolfgang Goethe-Universität Frankfurt
Max-von-Laue-Straße 7, D-60438 Frankfurt am Main
Campus Riedberg, N160/207, Tel: +49-69-798-29445
E-Mail: diefenbach at chemie.uni-frankfurt.de

On Thu, 31 Jan 2013, Hrusak Jan wrote:

> 
> Dear all,
> 
>  
> 
> when doing a relaxed MCSCF scan on a relatively small system I get after few successfully calculated geometry optimizations a
> message
> 
>  
> 
> More than                    200  records on file                      2
> 
> ? Error
> 
> ? Too many records
> 
> ? The problem occurs in reservem
> 
>  
> 
> Is there a straight way around this problem? Is there a possibility to reset the internal counter of records and/or to overwrite
> those?
> 
> For some reasons I like to do the whole calculation of 1 row in one job.
> 
>  
> 
> Kindly thanks for help
> 
>  
> 
> Jan  
> 
> 
>