[molpro-user] About non-HF orbitals used in CCSD(T) calculation
chenh at yfaat.ch.huji.ac.il
Sun Jan 17 23:26:56 GMT 2010
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?
On 12/29/2009 8:07 PM, Zork Zou wrote:
> Dear Hui,
> The answer for the first question is yes. The input is like
> 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.
> Molpro-user mailing list
> Molpro-user at molpro.net
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.
>Molpro-user mailing list
>Molpro-user at molpro.net
Dr. Chen Hui
Institute of Chemistry
Hebrew University of Jerusalem
The Hebrew University, Givat Ram Campus
Email: chenh at yfaat.ch.huji.ac.il
phone: 02 6585069
fax: 02 6584033
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