[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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