[molpro-user] script for C 1Pi_u for H2

[이천우]

Could someone tell me how to write the MRCI script file for the (first)
singlet Pi_u state of H2 molecule? 

With 

 

HF

{multi; occ,3,1,1,0,3,1,1;wf,2,2,0}

Ci

 

I only get the positive energy for any R value. 

 

Best regards,  Chun-Woo Lee

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