[molpro-user] Multi with F12?

Gerald Knizia knizia at theochem.uni-stuttgart.de
Fri Oct 1 10:39:14 BST 2010

Dear all,
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.
Gerald Knizia

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