[molpro-user] NaCl CASSCF input

[natalie harries]

Hi users,

I'm having some trouble fitting an input for CASSCF calculation on NaCl, 
please see the input below

geometry={
Na
Cl Na rvalue
}
r=[1.5,1.6,1.7,1.8,1.9,2,2.2,2.4,2.6,2.8,3,3.5,4,4.5,5,5.5,6,6.5,7,7.5,8,100] angstrom
do i=1,#r
rvalue=r(i)
basis,cc-pVTZ
gexpec,sm,ekin
hf
ehf(i)=energy
{casscf
occ,9,3,3
closed,7,2,2
state,2
}
eground(i)=energy(1),eexcited(i)=energy(2)
{mrci;pspace,999;state,2}
emrcig(i)=energy(1),emrcie(i)=energy(2)
tx(i)=ekin(1)
te(i)=ekin(2)
dipolex(i)=-DMZ(1)
dipolee(i)=-DMZ(2)
widthx(i)=xx(1)
widthe(i)=xx(2)
enddo

I believe my occ and closed numbers are wrong, and I'm struggling with knowing how to pick the correct numbers,

thanks all
Natalie