[Molpro-user] restart?

[Kirk Peterson]

Dear Raphael,

unfortunately restarts are only possible if you first specify a  
permanent file on which all the pertinent
info is stored.  Generally this is molpro file 2.  All of Molpro's  
temporary scratch files are automatically
deleted after a successful run, so currently I would imagine you have  
nothing to restart from.  Your first
run should have been something like (note that with geomtyp=xyz the  
default units are angstrom):

***,h2o test
file,2,test.wf
geomtyp=xyz
geometry={nosym
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

and I believe your 2nd job could then have been just:

***,h2o test
file,2,test.wf
geomtyp=xyz
geometry={nosym
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

put,molden


regards,

Kirk

On Sep 8, 2008, at 6:14 AM, Berger Raphael wrote:

> 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
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