[molpro-user] MRCI convergence problems with AlO

[Lorenzo Lodi]

Hello, in my group we are trying to compute the ground-state potential 
energy curve for AlO using MRCI. Please find attached a minimal-size 
input file and corresponding output. Starting from the 3rd iteration 
MRCI complains that
?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL

and eventually stops the execution saying:

CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS
It may help to increase NSTATI, e.g., use OPTION,NSTATI=2

Can anybody explain briefly the meaning (and possible reason) for this 
error?
We tried several reference spaces (all of the CAS type), increasing the 
suggested NSTATI and/or using shifts but nothings makes this behaviour 
go away.

Note that with the same reference space choices RS3 or NEVPT2 converge 
without problems.

Any suggestion will be welcome!

Best regards,
Lorenzo
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