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