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

[Chen Hui]

Thank you, Wenli.
So does anybody know something about the second question?
My question is that if CCSD(T)-F12 method can be used with the DFT 
orbital rather than the HF orbital.
 From manual, it seems that this is not right. But I am trying this and 
there is no running error yet.
So I want to get answer from some molpro developer or senior user, who 
is sure about this.
Is this kind of calculation wrong and leading to meaningless result?

Hui Chen


On 12/29/2009 8:07 PM, Zork Zou wrote:
> 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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在2009-12-22 01:56:26，"Chen Hui"<chenh at yfaat.ch.huji.ac.il>  wrote：
>Dear Molpro users,
>I have two questions concerning the use of non-HF orbitals in CCSD(T)
>and CCSD(T)-F12 calculations.
>The first question is if it is possible in MOLPRO2009 to use non-HF
>orbital (DFT orbital for example) in UCCSD(T) calculation,
>since there are this kind of practices for transition metal containing
>systems. I know generally it is of no problem for coupled
>cluster calculation to use non-HF orbital, but my question is if MOLPRO
>also permit this. In manual I fail to get information about this.
>
>My second question is that if it is possible in MOLPRO2009  to use
>non-HF orbital in UCCSD(T)-F12 calculation. In manual, I noticed
>a sentence read "The MP2-F12, CCSD-F12, and UCCSD-F12 methods must use
>conventional (non-density fitted) spin-restricted Hartree-Fock
>reference functions (HF or RHF)." in part 30.1. Does this mean that only
>HF orbital could be used?
>
>Thank you for your answer of my questions above.
>
>Hui Chen
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-- 
Dr. Chen Hui
Institute of Chemistry
Hebrew University of Jerusalem
The Hebrew University, Givat Ram Campus
Jerusalem, 91904,Israel
Email: chenh at yfaat.ch.huji.ac.il
phone: 02 6585069
fax:   02 6584033


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