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Alex Granovsky
gran@classic.chem.msu.su

for GUGA, add the following line to your input:

 $mcscf npflg(4)=1 $end

Please take into account that active orbitals will be
constantly changing during MCSCF procedure as well as
with the change of molecular geometry, so it is not always
productive to look at these expansions along geometry
optimization pathway. In particular, CASSCF wavefunction is
invariant with respect to arbitrary unitary transformation
of active orbitals, so that sometimes the CI expansion
coefficients can be quite strange at first glance.
The better way is to pick up natural orbitals from the
punch file and run CI job using them as guess MOs.

Regards,
Alex Granovsky

On Wed Mar 23 '11 10:53am, Khimich wrote
----------------------------------------
>Hello.

>Is there any possibility to control the states at CASSCF geometry optimization. That is to get a table:
>-----------------------------------------------------------------
>STATE # 1 ENERGY = -1214.146872142

> CSF COEF OCCUPANCY (IGNORING CORE)
> --- ---- --------- --------- -----
>   1 0.950122 22220000
>  13 -0.107148 20220002
>  23 0.092395 21120011
>  31 0.069926 21120011
>  60 -0.121004 22020020
> 123 0.052942 20220101
> 124 0.050188 11220101
> 125 -0.068702 02220101
> 325 -0.134439 02220200
>------------------------------------------------------------------
>at each point of optimization