[Molpro-user] restart?

[Berger Raphael]

Hello,

just found with this restricted GOOGLE search that a similar problem was 
already discussed in message 2519. {btw. The google indexed links do not 
work at the moment, so I searched manually the message list, looking at 
the name of the .html-files.}  However the problem was not solved in this 
discussion.

Best regards

 	Raphael Berger

> Dear Molpro Users,
>
> although reading the manual, I have severe problems in the understanding how 
> the restart works. My original problem was, that I forgot to specify a 
> 'put,molden;' when doing a lengthy numerical hessian calculation. the 
> question is, is there a short and elgent way to restart my hessian 
> calculation, and reading in all the results of the previous one. Like
>
> First Run:
> ***,h2o test
> !restart;
> geomtyp=xyz
> geometry={angstrom;nosymm,
> 3
>
> H,      1.0,  0.0,   0.0;
> O,      0.0,  0.0,   0.0;
> H,      0.0,  1.0,   0.0;
> }
> basis=sto-3g
> hf
> frequencies,print,low;
> print,imag;
> !put,molden
>
> Second run:
>
> ***,h2o test
> restart;
> geomtyp=xyz
> geometry={angstrom;nosymm,
> 3
>
> H,      1.0,  0.0,   0.0;
> O,      0.0,  0.0,   0.0;
> H,      0.0,  1.0,   0.0;
> }
> basis=sto-3g
> hf
> frequencies,print,low;
> print,imag;
> put,molden
>
> This way obviously doesn't work.
>
> Thank You and best regards
> 	Raphael Berger
>