[molpro-user] Question about MRCI

molpro_user lizhengmr at 126.com
Thu May 23 10:37:58 BST 2013

Dear colleagues:

    I am a new user of Molpro. I am having troubling about CI calculation of degenerate state. The energy of degenerate state can be accurate 8 digits after the decimal point but only 4 or 5 digits after the decimal point. For using Cs symmetry on polyatomic, I wonder the above phenomenon is normal or not. If not, is there any suggestion to improve the above problem?

Best regard


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