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

MHT mht at mrdlab.icas.ac.cn
Thu Jul 6 13:50:11 BST 2006

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 
 Coulomb and exchange operators available. No transformation done.
 MATCHING ERROR IN ICLIST, ISHELL,IR:           1           1
 ICONRR    1                  10

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