[molpro-user] problem at mrci level of calculation

[amrendra at prl.res.in]

Dear all,
          I have some problem in calculating energy states of N2++ at
          mrci level. I am attaching a set of calculation with this mail.
          The problem is related with using state averaged
          calculations. Specifically these are following;

           1] N2_2194.inp
           In this calculation of delta_g state of N2++, at mcscf level, I am
           getting identical results for state averaged energy states with
           symmetry 1 and 4, which is expected.  But at mrci level my
           calculation converge actually as sigma_g+ and sigma_g- states.

           2] N2_2195.inp
           In this set I have calculated sigma_g+, sigma_g- and delta_g
           states at mcscf and mrci level. And here, the same problem can
           be observed more clearly.

            I have tried using mcscf configurations and using other symmetry
            state as reference but by no means i could lead right.

            I hope, something will come up from you all.

Amrendra Pandey
Senior Research Fellow
Physical Research Laboratory
Ahmedabad
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