[molpro-user] how to change default factors in B3LYP

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu Nov 23 11:12:06 GMT 2006

The factor in front of the Slater-Dirac functional in the B3LYP in  
Molpro 2006.1 is indeed 0.8, although this may not be at first  
obvious from what is printed in the output:

Exact exchange will be calculated, factor:  0.2000

Functional: B88                       Factor:  0.7200
Functional: DIRAC                     Factor:  0.0800
Functional: LYP                       Factor:  0.8100
Functional: VWN5                      Factor:  0.1900

'B88' is the _entire_ B88 functional, which is the Slater-Dirac plus  
a correction. The recipe in http://dx.doi.org/10.1063/1.464913 gives  
a factor of 0.72 multiplying the B88 _correction_. Thus 0.72*B88 +  
0.08*DIRAC delivers a total of 0.8 Slater-Dirac as required.


On 23 Nov 2006, at 09:55, Yin Wei wrote:

> Dear Molpro users,
>   How to changle the default factors in B3LYP functional? Why the  
> default factor for Slater part is 0.08? Is it 0.8, isn't?
> Thanks!
> Yin Wei
> ********************************************************************** 
> ***
> Ludwig-Maximilians-Universität München
> Department Chemie und Biochemie
> Butenandtstrasse 5-13
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Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy/ 

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