[molpro-user] Error in ci test jobs

Elisa Rebolini rebolini at lct.jussieu.fr
Fri Sep 20 10:05:05 BST 2013


Hello list,
I'm trying to make a ci+dft calculation for the Helium atom
It works fine with cisd but fails with ci.
I ran the example https://www.molpro.net/info/2012.1/examples/h2o_cepa1.com
and got the same error

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


      Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06

      Number of optimized states:  1  Roots:   1
      Number of reference states:  1  Roots:   1

      Reference symmetry:                   1   Singlet
      Number of electrons:                 10
      Maximum number of shells:             3
      Maximum number of spin couplings:     2

      Reference space:        1 conf        1 CSFs
      N elec internal:        1 conf        1 CSFs
      N-1 el internal:        4 conf        4 CSFs
      N-2 el internal:       10 conf       16 CSFs

      Number of electrons in valence space:                      8
      Maximum number of open shell orbitals in reference space:  0
      Maximum number of open shell orbitals in internal spaces:  4


      Number of core orbitals:           1 (   1   0   0   0 )
      Number of closed-shell orbitals:   4 (   2   1   1   0 )
      Number of external orbitals:      19 (   8   3   6   2 )

      Molecular orbitals read from record     2100.2 Type=RHF/CANONICAL
    (state 1.1)

      Integral transformation finished. Total CPU:   0.00 sec, npass= 1 
    Memory used:   0.07 MW

      Number of p-space configurations:   1

      GLOBAL ERROR fehler on processor   0

I could stay with cisd but as I want excited states I need to use ci.
Has anybody have an idea about this problem ?
Thanks
-- 
Elisa Rebolini
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