[molpro-user] restart from wavefunction file
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Wed Jul 18 12:04:10 BST 2012
I guess it would help to provide enough details for someone to be able to reproduce this - for example input files for the first and restart job.
Peter
On 11 Jul 2012, at 16:50, Graham Rugg wrote:
> Dear Molpro Users,
> I have been having trouble restarting a job using orbitals from file 2. I generated file 2 from a previous calculation, and the restarted calculation appears to be reading variables from file 2 ok, but it then crashes with the error message
>
> WRITEM: = 0
> ? Error
> ? Illegal file number
> ? The problem occurs in writem
>
> GLOBAL ERROR fehler on processor 0
>
> Many thanks,
> Graham Rugg
--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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