Posted by eduard cremades on March 24, 2009 at 18:56:26:
Hello to all
I would like to calculate the two electronic states of Co2+ with multiplicity =4 within 7 active electrons and 10 d active orbitals (3d and 3d'). I am trying to get the energies but those are very far from the experimental ones...
Here you have the input:
&SEWARD &END
Title
Co
Symmetry
XYZ
Basis Set
Co.ANO-RCC...6s5p4d2f.
Co 0.00000000 0.00000000 0.00000000 angstrom
End of Basis
End of Input
*-------------------------------------------------------------------------------
&SCF &END
UHF
charge
2
ZSPIN
3
End of input
*-------------------------------------------------------------------------------
!ln -fs JobIph_T JOBIPH
&RASSCF &END
Title
Co
Symmetry
1
Spin
4
nActEl
7 0 0
Inactive
3 6
Ras2
10 0
Lumorb
Iteration
200 50
Ciroot
2 2 1
End of input
*-------------------------------------------------------------------------------
Do you know which is my problem?
A lot of thanks!
Eduard