[molpro-user] Active space problem

Aris Mitropoulos ametrop at yahoo.gr
Mon Sep 19 10:57:55 BST 2011

Dear all,
Trying to
locate states of CaH+ which asymptotically have all the positive charge on H, I
came across two inconsistencies. 1) The states were market differently in CI
than in MCSCF.  For instance, for three
states and seven active orbitals the MCSCF states numbered as 1, 2, 3 but in CI
they became 1, 2, 4 (please see attached output).  
2) Even
at the MCSCF level the state with positive (+1) charge on H varied depending on
the number of active orbitals used.  For
4 states and 4 active orbitals it is the second state, but for 4 states and 7
active orbitals it is the forth state, and so on.  Obviously I must be doing something wrong,
and I would appreciate any suggestions a helpful hand can offer. 

I still use the 2006.1 version of MOLPRO.

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