[molpro-user] how to handle single H atom at CI method

[Apostolos Kalemos]

Dear colleague,

you need at least 1.5 electrons for a CI to be meaningful!!!

ak

MHT wrote:

>Dear all,
>
>We did a test work for H atom at CI method, and got the following message 
>in the bottom. I don't know how to fix it. Thank you!
>
>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   Doublet
> Maximum shell inside CICON        3
>                                                                                                                               
> Maximum number of shells reduced from  3 to  1
> Maximum number of spin couplings:      1
>                                                                                                                               
> Reference space:        1 conf        1 CSFs
> N elec internal:        0 conf        0 CSFs
> N-1 el internal:        0 conf        0 CSFs
> N-2 el internal:        0 conf        0 CSFs
>                                                                                                                               
> Number of electrons in valence space:                      1
> Maximum number of open shell orbitals in reference space:  1
> Maximum number of open shell orbitals in internal spaces:  1
>                                                                                                                               
>                                                                                                                               
> Number of active  orbitals:        1 (   1 )
> Number of external orbitals:       4 (   4 )
>                                                                                                                               
> Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 
>1.1)
>                                                                                                                               
> Coulomb and exchange operators available. No transformation done.
> MATCHING ERROR IN ICLIST, ISHELL,IR:           1           1
> ICONRR    1                  10
>
>
>  
>