[molpro-user] Multi with F12?
knizia at theochem.uni-stuttgart.de
Fri Oct 1 10:39:14 BST 2010
the reason that F12 methods request RHF reference functions is related to
subtle issues with the the internal consistency of the respective methods
(open-shell vs closed-shell and the four combinations of density fitted vs
non-density fitted reference/correlation calculations).
If I am not mistaken, for the CCSD methods (and maybe the non-density
fitted MP2-F12 methods) the current restrictions can be lifted such that
general reference functions are allowed. I will try to fix this and to
provide a patch for the current production version.
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