[molpro-user] Question about "REF"

pauli zhangrutangtao at 163.com
Thu May 23 10:21:48 BST 2013


Hi Molpro-Users,   I try to use "ref" to improve degeneration in MRCI calculation. Part of the input is listed as follows. {casscf;occ,13,4;closed,5,1;
 wf,26,1,0;state,2;
 wf,26,2,0;state,1;
 wf,26,1,2;state,2;
 wf,26,2,2;state,1;
 maxiter,20;}
 {mrci;occ,13,4;closed,5,1;core,5,1;wf,26,1,0;ref_;state,2;}{mrci;occ,13,4;closed,5,1;core,5,1;wf,26,2,0;ref,1;state,1;}

 For the lower wave function of A' being not degenerate state and the higher wave function of A' saying yes, I don't how to write REF part in MRCI command. 
 "ref,2" ,"ref, ,2", or "ref,1,2" should be selected to complete the above input .
  Any suggestion will be appreciated.
 Best regard
-tao

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