[molpro-user] Evaluation of the Hamiltonian with a given WF in ci
Elisa Rebolini
rebolini at lct.jussieu.fr
Mon Nov 18 09:09:12 GMT 2013
Dear all,
I'm trying to evaluate the expectation value of an Hamiltonian using the
WF calculated in a previous ci calculation.
I tried to use the ci program, using the save, start options and setting
the number of iterations to 1
However, it doesn't seem to take the WF coming from above.
Is there a mistake in my input or is there another way to do this ?
text, Singlet S States
{ci;
orbit,2131.2;
occ,11,4,4,3,4,3,3,0
closed
wf,2,1,0;
state,2
srxcdft,exerf,ecerf;
dftden,2333.3;
save,2334.1,2335.1,1;
}
int
{ci,nocheck;
start,2334.1,1;
occ,11,4,4,3,4,3,3,0
state,2;
maxit,1;
}
Thank you
Best
--
Elisa Rebolini
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