[molpro-user] wrong PBE0 energies

[Fred Manby]

Dear Wenli

Many thanks for alerting us to this discrepancy. I have reproduced the  
problem (using yet another code, Turbomole) and will fix the problem.

Best wishes

Fred

On 13 Nov 2009, at 17:30, Zork Zou wrote:

> Dear all,
>
> I performed some DFT calculations, and found that the PBE0 energies  
> are different from the results of other programs (Gaussian, Gamess,  
> Dalton, …). For example,
>
> Ne atom: STO-3G
> -126.88397 (Molpro)
> -126.85545 (other)
>
> He atom: 6-31G
> -2.89155 (Molpro)
> -2.88769 (other)
>
> I also checked the BLYP and B3LYP functionals. The energies agree  
> very well. So there must be something different in Molpro’s PBE0  
> from the other programs.
>
> Wenli
>
>
> 好玩贺卡等你发，邮箱贺卡全新上线！ 
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> Molpro-user at molpro.net
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--
Dr Fred Manby
Centre for Computational Chemistry
School of Chemistry, University of Bristol
Bristol BS8 1TS, UK
+44 117 92 (87664)
http://www.chm.bris.ac.uk/pt/manby/

Computational Molecular Science 2010: http://www.chm.bris.ac.uk/cms

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