[molpro-user] spin eigenfunction

Somnath Bhowmick somnath.bhowmick at etu.univ-amu.fr
Fri Jun 10 18:24:39 CEST 2016


Just simple question, on the triplet state calculation. Of course there is
degeneracy between Sz=-1, Sz=0 and Sz=+1 with Sz projection spin
eigenfunction on arbitrary z axis.

By default, Molpro works on Sz=+1, how to compute the other wave functions
? If there is any keyword?

Thank you for your answer.

Somnath Bhowmick
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