Subject: G92/DFT Hybrid Methods?

From: [email-masked] (Max Holthausen)
Date: Thu, 21 Jul 1994 12:39:38 +0200 (DFT)

Hi Gaussian Professionals!

Studying the addendum and the source code of the DFT Package of
G92/DFT Rev F.2 we found several inconsistencies ...

Who has a definite answer to the following?

a) If "BHANDHLYP" is used :
   Is Beckes non-local correction to exchange included in the functional?
   The manual sais explicitely No, an output protokolls the values for ScaDFX
   .5000    .5000   1.000    1.000
   which means (as far we came through the code) Yes.

b) concerning "Becke3LYP" 
   What are the exact weights for VWN and LYP in the correlation part of this 
   functional. 

Desperately hoping for any hint

Max

Max C. Holthausen 
Instute for Organic Chemistry
Technical University of Berlin
Germany