[molpro-user] CHANGE to definition of PBE0 in Molpro

[Fred Manby]

Dear All

In the email below Wenli pointed out a problem with the Molpro  
implementation of PBE0. The problem was almost immediately diagnosed  
by Glen Jenness, who wrote:
> Molpro2009 defines PBE0 as 0.75PBEx+0.25HF+1.0PW91c while most other  
> codes define it as 0.75PBEx+0.25HF+1.0PBEc.

I have therefore made a patch so that
(1) Typing ks,pbe0 in molpro now uses the correctly defined pbe0  
functional.
(2) The old (wrong) version is still available using keyword pbe0mol.

This change has been applied to the development version (2009.2) and  
will appear as a patch to 2009.1 as well.

Best wishes

Fred

>> 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
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> 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
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

--
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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