[molpro-user] restart

Klaus Doll doll at theochem.uni-stuttgart.de
Tue Mar 6 15:40:58 CET 2018

Dear Gerald,

to enable restarts, you should put the 'file' command in your input file,
see section '7.1 FILE' of the manual.
The wave functions will usually be stored by default. You may put in 
'save' commands to save CI vectors and so on. Some information is in 
'4.2 Files', '4.3 Records', and for 'save' in the sections of the 

Best wishes,

On 01.03.2018 15:27, Hoffman, Gerald wrote:
> There is going to be an electrical shutdown at my university a week 
> before a long calculation is due to finish.  I would like to restart 
> the calculation so as to preserve the 10 weeks of calculation already 
> done.
> I have read the manual entry on the RESTART command, but I can't make 
> head or tail of it.  Are files designated by numbers?   Some clarity 
> would be helpful.
> Thank you.
> Gerry Hoffman
> Gerald J. Hoffman, Ph. D.
> Associate Professor of Chemistry
> Edinboro University of Pennsylvania
> 230 Scotland Road
> Edinboro, PA 16444
> 814-732-2813
> ghoffman at edinboro.edu <mailto:ghoffman at edinboro.edu>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
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Klaus Doll
University of Stuttgart
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart

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