Dear Sir, I just start to use MOLPRO (2002.3). Could you help to confirm if EOM can be used for excitation energy calculation of open-shell molecules?
I go through the User's Manual of MOLPRO. It looks like EOM input card can not be used as a subcommand of RCCSD or UCCSD. Am I right? Also I'd like to know whether there is some description (papers) of the EOM-CCSD method implemented in MOLPRO2002.3. That will be very helpful if there is any. But I couldn't find any clue from the user's manual. Best regards, Lei Zhang -- ================================================ CERMM(Centre for Research in Molecular Modeling) Department of Chemistry and Biochemistry Concordia University, Canada Lab: S185.07 (Loyola Campus) ================================================
