[molpro-user] MRCI and RS3 with threshold for reference configurations

[Przemyslaw Kolek]

Dear Molpro Users,

I am trying to make the MRCI and RS3 with threshold for reference
configurations.  Unfortunatelly I have some problems.

I would be gratefull for your help.

Best regards 

Przemyslaw Kolek




Molpro version: 2002.3

The error message:
_______________________________________________________

1PROGRAM * CI (Multireference internally contracted
CI)     Authors: H.-J. Werner, P.J. Knowles, 1987

 18 Reference configurations selected from 2145.2 for reference state 1
with threshold  0.030000
 Squared Norm of selected configurations        0.9976310970
 insufficient memory available - require    462377664  have     78635600
 the request was for real words

 ERROR EXIT

The error massage is not true, because if I select these configurations
manually, using Select,con,.... optins, there is enough memory even for
much more reference configurations.
Mabe you know how to solve this problem.

Or, if you have used these optins, please send me an example of input file
with CASSCF and subseguent MRCI with threshold for reference
configurations.




Fragment of the input file:
__________________________________

   rhf-scf;wf,35,3,1;print,orbitals;
   casscf;occ,11,4,5,1;closed,9,2,3,0;core,5,1,2,0;
   SAVE,2143.2,2143.2,2143.2;
   wf,35,3,1;state,1;
   mrci;state,1,1;
    SELECT,2145.2,2143.2,0.03;