[molpro-user] Rydbergstates

oliver.potzel at uni-ulm.de oliver.potzel at uni-ulm.de
Wed May 20 10:47:43 BST 2009

Hello, I recently switched from bulk calculations (VASP, ABINIT) to  
MOLPRO. I´d  like to calculate diamagnetic susceptibilities of  
Rydbergstates of alkaline earth atoms, but I failed to define the  
orbital occupation of the states. Can anyone give me an input example  
for wf, open, occ cards for lets say a Ca 1s2 2s2 2p6 3s2 3p6 4s1 6s1  

thanks Oliver Potzel

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