[molpro-user] different SZ eigenstates for high spin states

anikodem at ulg.ac.be anikodem at ulg.ac.be
Thu Apr 23 10:09:26 BST 2015

Dear Molpro Users and Developers,

When calculating the spin-orbit matrix for the spin orbit coupling one sees that
Molpro uses all possible SZ eigenstates for each spin (S) eigenstate.
However when showing configurations for the states, for example the CI vectors
in the MRCI calculation, it only shows the eigenstates for the highest SZ state.
We want to calculate quadruplets (S=1.5) corresponding to SZ=0.5. Molpro only provides
us with results for SZ=1.5. 
Does anyone know a parameter or a way to get the configuration for the CI method or
the Multi program for other SZ eigenstates? So that we can get the coefficients of the configurations 
 for the  states with spin S = 1.5 and SZ = 0.5 directly? 
Many thanks for your help,
Astrid Nikodem

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