[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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