[molpro-user] Error in ci test jobs

[Andy May]

Elisa,

What type of Molpro install is this? If binary can you let us know the 
package name, and if built from source code please send the CONFIG file.

Best wishes,

Andy

On 20/09/13 10:05, Elisa Rebolini wrote:
> 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
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>