[molpro-user] (molpro-user) Unexplanable convergence to higher states

[Aris Mitropoulos]

Dear Molpro experts,

 

This is my third inquiry into a problem I have
encountered.  Please somebody give me
some help this time.  This is what
happens:  I am trying to compute at the
CI level the dipole transition moments between the fourth [2] Sigma state of
the AlH+ ion and the lower three states in the region from 1.1 to 30.0 Bohr. 
I start at the state averaged MCSCF level with five states.  At long  Al-H distances the potential and the
transition moments appear quite normal.  However,
at short distances of  less than four Bohr, higher states replace the fourth and
fifth states of the calculation (the first three are not affected) and so the
potentials and the resulting moments are erratic and useless.  If I include more than five states in the
calculation, I need to increase the “nstati” parameter and then I run into the
ARMCI segmentation violation error with status=11.  Also, some dipole transition moments do not
appear at all in the relevant lists that follow the energy results.  Given that the region in question is most
important for some collision calculations I would appreciate any help from the
users and the experts.  Why higher states
enter the calculation?  It happens during
the convergence iterations.  

The command file is attached.

 

Many thanks,

A. Metropoulos

 
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