[molpro-user] CASSCF oscillator strength for a spin-allowed transitio is zero?

[Yang Yang]

Hi, Dear Molpro community,

I'm calculating the oscillator strengths for the spin-allowed transitions of Ni2+ (8 d electrons, triplet-triplet transitions). But the transition dipole moments for all triplet-to-triplet transitions are zero, according to the equation:
f01=2/3*(E1-E0)*(|<2.1|DMX|1.1>|²+|<2.1|DMY|1.1>|²+|<2.1|DMZ|1.1>|²)
all oscillator strength should be zero. But the transitions are spin-allowed, shouldn't I get a nonzero value?

below is my input, five 3d orbitals and eight 3d electrons are included:

geometry={
1
atom
Ni        0.000000    0.000000    0.000000
}
basis=VDZ
{hf
wf,26,1,2
print,orbitals}
{casscf
closed,3,2,2,0,2,0,0,0
occ,5,2,2,1,2,1,1,0
wf,26,1,2
state 1
wf,26,4,2
state 3
wf,26,6,2
state 3
wf,26,7,2
state 3
print,orbitals}
{table,trdmx,trdmy,trdmz}

the table at the end of the output:
TRDMX  TRDMY  TRDMZ
     0.0    0.0    0.0
     0.0    0.0    0.0
     0.0    0.0    0.0
     0.0    0.0    0.0
     0.0    0.0    0.0
...........
...........

Any suggestions?

Thanks a lot!

Sincerely

yang

 		 	   		  
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