[molpro-user] running open shell singlet states

Benjamin Mintz bjm0037 at unt.edu
Mon Dec 27 15:58:07 GMT 2004

I am trying to run an singlet open shelled pi-system.  This would have two 
open orbitals, one with a spin up electron and the other with a spin down 
electron.  I have tried to use the open card, but for this card the number of 
open orbitals must equal the spin, which would be zero for a singlet state.  I 
have also tried to use the closed card, but it does not give me the desired 
state.  How do you run such a system?

Benjamin Mintz
Graduate Student
Chemistry Dept.
University of North Texas

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