[molpro-user] Clarification regarding MRCIC calculations
george.iitm at gmail.com
Fri Oct 11 12:19:25 BST 2013
Hi molpro developers
I ran optg calculation with mrcic keyword. First, it does a single
point calculation successfully and then when it comes to optg stage, it
quits with an error "RECORD SPECIFICATION MISSING ON MCSCF CARD" and the
log file was empty. I like to know if mrcic methodology can be applied to
optg calculation and if yes, do I need to install any latest updates from
the molpro website?
Any suggestion will be appreciated
Note : The calculation done belongs to single state with many closed
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