[molpro-user] restart from wavefunction file

[Peter Knowles]

I don't see any problems in running these two jobs one after another using molpro 2010.1.

Peter

On 20 Jul 2012, at 17:05, Graham Rugg wrote:

> 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
> 
> 
> 
> 
> 

--
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