about the symmetry
tasnadi at dtp.atomki.hu
Wed Jan 9 12:42:23 GMT 2002
As I read from the manual, the D2h character table contains only
the spherical symmertic function in its first line. However, two atomic d-
orbital (d(x^2-y^2) and dz^2) belong also to that I.R.. That is why I miss
two D state after FCI calculations.
Dose it cause similar state missing in molecular FCI calculations, when
I use the first I.R. of any symmetry group?
Happy New Year!
More information about the Molpro-user