Subject: Re: CCL:Comparative Linux quantum chemistry benchmark

From: "Konstantin N. Kudin" <[email-masked]>
Date: Thu, 2 Dec 1999 13:28:31 -0600 (CST)

On Thu, 2 Dec 1999, Dr. Peter Burger wrote:

> Dear netters,
> 
> just thought that there might be some interest for some comparative Linux
> DFT benchmark data for a variety of programs. Note that this is
> just a short test, i.e. your mileage may (will) vary for other systems.
> 
> The time required for one SCF-cycle was chosen as criterion.  Standard SCF-convergence
> criteria implemented in the programs were used.
> 
> Peter
> ---------------------------------------------
> Peter Burger
> Anorg.-chem. Institut
> University of Zuerich
> [email-masked]
> ---------------------------------------------
> 

 Dear Dr. Burger

 Could you enlighten the general public what the "default" grids were,
convergence of the density matrix, accuracy of the final energy, etc?
Otherwise your results appear to be somewhat meaningless.

 Sincerely, 
 Konstantin Kudin