[molpro-user] Mrci reg

[Rajagopala Reddy seelam]

Dear Molpro users,
          I am doing MRCI single point calculation with a cas space(7,8).Some times even though either RHF or CASSCF  is not converging ,MRCI program continuing to proceed.Do I have to make RHF & CASSCF to converge to get good results from MRCI.

Here I am giving one input
  ***,coupling constants
 memory,450,m
 basis = aug-cc-pvdz
 geomtyp = xyz
 geometry = {7,
  test calculation
  b        0.001537    0.984582    0.000000
  b       -0.009108   -0.789382    0.840476
  b       -0.009108   -0.789382   -0.840476
  b        0.004170    0.812847    1.607790
  b        0.004170    0.812847   -1.607790
  b        0.004170   -0.515756    2.400160
  b        0.004170   -0.515756   -2.400160
 end}
 rhf;occ,10,8;open,1.2;wf,35,2,1;
 multi;occ,13,9;closed,8,6;wf,35,2,1;state,2;wf,35,1,1;state,2;
 mrci;occ,13,9;closed,8,6;wf,35,2,1;state,2;
 mrci;occ,13,9;closed,8,6;wf,35,1,1;state,2;

In this Rhf is not converging.In some other geometries Casscf is not converging.

           One more question.To get the excited states do I need to stop the double excitations by using 'nopair' option.
              Thank you,           
                                                                                                         S.Rajagopala Reddy
                                                                                      Prof.Mahapatra lab
                                                                                      School of Chemistry
                                                                                  University of Hyderabad



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