lei at cermm.concordia.ca lei at cermm.concordia.ca
Thu Oct 16 03:39:18 BST 2003

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

Best regards,
Lei Zhang
CERMM(Centre for Research in Molecular Modeling)
Department of Chemistry and Biochemistry
Concordia University, Canada
Lab: S185.07 (Loyola Campus)

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