[molpro-user] Regarding CASSCF and MRCI calculation

[Rameswar Bhattacharjee]

Dear all,
I am a new user of molpro.I want to calculate electronic configuration of
some low energy excited states.From the manual I understood that I need to
do casscf with mrci+q.So I made a input like following
******************************************************************
***,c4h4                   !A titleu
symmetry,x,y,z
geomtyp=xyz
geometry={
8           ! number of atoms
This is an example of geometry input for c4h4 with an XYZ file
 C                  0.00000000    0.00000000    1.17016200
 C                  0.00000000    1.09120200    0.00000000
 C                  0.00000000    0.00000000   -1.17016200
 C                  0.00000000   -1.09120200    0.00000000
 H                  0.00000000    0.00000000   -2.24015600
 H                  0.00000000   -2.16119600    0.00000000
 H                  0.00000000    0.00000000    2.24015600
 H                  0.00000000    2.16119600    0.00000000
}
basis=6-31+g                 !use VTZ basis
hf
mrci                      !do mrci calculation
emrci_q=energd0(1)
************************************************************
But  I am getting an error termination like

*************************************************************
 Number of closed-shell orbitals:   4 (   2   0   1   0   1   0   0   0 )
 Number of active  orbitals:       20 (   6   2   4   1   4   1   2   0 )
 Number of external orbitals:      52 (  12   6   9   4   9   4   6   2 )

 State symmetry 1

 Number of electrons:    20    Spin symmetry=Singlet   Space symmetry=0
 Number of states:        1
 Number of CSFs:          0   (3726839008 determinants, 34134779536
intermediate states)

 ?STATE SYMMETRY NOT POSSIBLE: 0
********************************************************************************

It will be my great pleasure if anybody suggest me how to calculate
electronic configuration of some low lying electronic states.Any suggestion
will be highly appreciated.

Best Regards
Rameswar Bhattacharjee

*********************************************************************
Rameswar Bhattacharjee
Junior Research Fellow
Dept. of Spectroscopy
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-32
*********************************************************************

-- 
*Rameswar Bhattacharjee*
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