[molpro-user] Inconsistent CI results

Aris Mitropoulos ametrop at yahoo.gr
Thu Sep 15 09:22:22 BST 2011

Dear all,

 I am trying to locate states of CaH+ which asymptotically
have zero charge on H.Experimenting
with the active space I came across two inconsistencies. 1) The states
were market differently in CI than in MCSCF.  For instance, for
four states and seven active orbitals the MCSCF states numbered as 1, 2, 3, 4
but in CI they became 1, 2, 7, 10 (please see attached output).   
2)Even at the MCSCF
level the states with positive charge on H varied depending on the number of active orbitals used.  For 4 active orbitals it is the second state,
but for 7 active orbitals they are the third and forth states and so on.  Obviously I must be doing something wrong,
and I would appreciate any help an old hand could offer. 
Many thanks,

A. Mitropoulos 
Λήψη όλων
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