[molpro-user] Problem with lquant

[John S. Sears]

I am trying to run a state averaged cas for three or four sigma states of
a diatomic.  When a don't include the lquant car in multi I can run say on
the four lowest a1 states and get 3 sigmas and a delta.  However, as the
internuclear distance grows two of the sigma states eventually swap with
delta states.  If I include the lquant card for the four lowest states at
equilibrium via
lquant,0,0,0,2
I get the folowing error (even at short internuclear seperation where I
know these are the lowest states).

 Too many P-space configurations for threshold     15.00
 Actual threshold used:      4.44
 Not enough symmetry adapted P-space configurations. Threshold increased
to   15.40
 Too many P-space configurations for threshold     15.40
 Actual threshold used:      4.44
 Not enough symmetry adapted P-space configurations. Threshold increased
to   15.80
 Too many P-space configurations for threshold     15.80
 Actual threshold used:      4.44
 Not enough symmetry adapted P-space configurations. Threshold increased
to   16.20
 Too many P-space configurations for threshold     16.20
 Actual threshold used:      4.44
 NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST TRESHOLD
TRIED:   16.20

 Eigenvalues of symmetry matrix

 ERROR EXIT
 CURRENT STACK:      MAIN


As you can see I already tried increase the threshold for slection of
pspace vectors quite a bit.  Any advice would be greatly appreciated.
John

John Steven Sears
Center for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: Boggs 3-19
Phone: 404-385-1310
Email: john.sears at chemistry.gatech.edu