[molpro-user] Mrci reg

Rajagopala Reddy seelam srgreddyseelam at yahoo.co.in
Sat Jul 4 05:46:44 BST 2009

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
 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

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

      Looking for local information? Find it on Yahoo! Local http://in.local.yahoo.com/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090704/0b8770bf/attachment.html>

More information about the Molpro-user mailing list