[molpro-user] energd in MRCI-F12 caln

Lee E.P.F. E.P.Lee at soton.ac.uk
Thu Jan 9 11:31:53 GMT 2014

Dear MOLPRO users,

According to the manual:

    Total energy for state istate including Davidson correction (set only in CI). 

With molpro2012, the Davidson correction now has several cluster corrections (online manual 20.7 Cluster corrections for multi-state MRCI). Which cluster correction does energd refer to now ? Although the manual says that

By default, ENERGD(n)=ENERGD0(n).

and energd0 should be the relaxed value (Table 9 in the manual), but using energd gives neither the fixed nor relaxed value. 

Edmond Lee 


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