[molpro-user] optimizing the reference function ...

Ramon Hernandez ramon at uaem.mx
Mon May 3 17:52:57 BST 2010


 I am having the following problem: after succesfully converging MULTI when
 a higher level calculation, rs2c or ci, the program fails to find the
reference function ie
 the step before doing the rs2c or mrci calculation. I have tried using the
pspace option and
 the refopt option without success. Another idea could be to try using the
ci vector from
 MULTI as initial guess for the next program but it seems that by default
the program
 will use the initial guess for the larger diagonalization and not for
finding the reference
 function. Is there a way to force this ?

 Any suggestions on what the problem might be and its solution are welcome

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