[molpro-user] restart from wavefunction file

[Graham Rugg]

My apologies, here is the file I am trying to restart from (the file that
generated file 2)

***,Quintet job
memory,500,m
file,2,water.wfu,new

basis={
default,def2-tzvp
}

angstrom   !switch from default of bohr
geomtyp=xyz
geom={
 O          0.0578575536        0.0000000000        0.0578576607
 H          1.0122329607        0.0000000000       -0.0700905105
 H         -0.0700905142        0.0000000000        1.0122328498
}

{rks,b3lyp;}


---

The input file for the restarted job was essentially the same; I was trying
to use orbitals from the previous calculation for the guess wavefunction
***,Quintet job
 memory,500,m
 file,2,water.wfu

 basis={
 default,def2-tzvp
 }

 angstrom

 !switch from default of bohr
 geomtyp=xyz
 geom={
  O          0.0578575536        0.0000000000        0.0578576607
  H          1.0122329607        0.0000000000       -0.0700905105
  H         -0.0700905142        0.0000000000        1.0122328498
 }

 {rks,b3lyp;}

Thanks again,
Graham Rugg


On Wed, Jul 18, 2012 at 12:04 PM, Peter Knowles <KnowlesPJ at cardiff.ac.uk>wrote:

> 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
> Email KnowlesPJ at Cardiff.ac.uk
> WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
> Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29 208
> 74805
>
>
>
>
>
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