[Molpro-user] restart?

Berger Raphael berger at chem.helsinki.fi
Mon Sep 8 14:14:14 BST 2008


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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