[molpro-user] spin - orbit calculation

[Constantine Koukounas]

Dear molro-list,

in a spin-orbit calculation of a 6Pi state of a diatomic molecule,
I expect the following energy level pattern of the SO states:
7A/2
5A/2
3A/2
A/2
-----------------E0(6Pi)
-A/2
-3A/2, with each level being doubly degenerate.

Instead, I get the following output (centrosymmetric splitting)
******************************
E-E0
(cm-1)
-228.49
-228.49
-137.09
-137.09
-45.7
-45.7
45.7
45.7
137.09
137.09
228.49
228.49
********************************
Any idea of why this is happening would be welcome.

Constantine


-- 
Constantine Koukounas
National and Kapodistrian University of Athens
Department of Chemistry
Laboratory of Physical Chemistry
PO Box 64004, 157 10 Zografou
Athens-Greece
---
tel	:+(30210)7274551, 7274569
fax	:+(30210)7274752
e-mail	:kkoukoun at chem.uoa.gr