[molpro-user] About non-HF orbitals used in CCSD(T) calculation

[Zork Zou]

Dear Hui,
 
The answer for the first question is yes. The input is like
 
{rks,b3lyp;
occ,8,4,4,1;open,4.2;wf,33,2,1;}
 
{uccsd,maxit=99;
core,0,0,0,0;closed,8,3,4,1;occ,8,4,4,1;
wf,33,2,1;}
 
For examples, see
S. Villaume, C. Daniel, A. Strich, S. A. Perera, and R. J. Bartlett, J. Chem. Phys. 122 (2005) 044313.
 
It's said the DFT-CC method can improve the reference wavefunction for 3d transition metal systems, but the physical strictness has never been discussed. In our recent applications, we find the result is worse than MRCI.
 
Wenli



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