Second moment of charge for the PM-CAS states

Posted by Marcin Andrzejak on October 11, 2010 at 12:21:54:

I am trying to compute second moment of charge in order to see the rydberg or valence character of a pair excited states after the multistate CASPT2 treatment (Perturbationaly modified CAS states).

I have tried to make RASSI to calculate them for me, using this input:

&rassi
nrof JobIphs
2 1 2
1
1 2
Properties
6
'MLTPL 2' 1 'MLTPL 2' 2 'MLTPL 2' 3 'MLTPL 2' 4 'MLTPL 2' 5 'MLTPL 2' 6
mein
mees
heff
end of input

The program says, that it needs the appropriate one-electron integrals, but they should be computed by Seward by default (Multipole moments integrals up to n=2).

Am I incorrect? Could someone help me out?
Thanks!
Marcin

Follow Ups:

• Warning!: Second moment of charge for the PM-CAS states Marcin Andrzejak 16:03:08 10/12/10 (4)
  • Re: Warning!: Second moment of charge for the PM-CAS states Valera Veryazov 17:52:17 10/12/10 (3)
    • Re: Warning!: Second moment of charge for the PM-CAS states Marcin Andrzejak 10:07:30 10/14/10 (0)
    • Re: Warning!: Second moment of charge for the PM-CAS states Marcin Andrzejak 09:46:30 10/14/10 (1)
      • Re: Warning!: Second moment of charge for the PM-CAS states Valera Veryazov 11:29:41 10/15/10 (0)

Post a Followup