[molpro-user] Problem with simple DFT calculation: Ru atom

Gerald Knizia knizia at theochem.uni-stuttgart.de
Thu Sep 1 11:27:48 BST 2011

On 01.09.2011 02:21, Kirk Peterson wrote:
> Dear Anirban,
> actually at least on the surface it looks like a bug to me in 2010.1. 
>  I get essentially the same value as Gaussian/Gamess with the 
> developer's version but I get your incorrect value with the production 
> one (2010.1).   Perhaps someone involved with the DFT code can comment?

There were some changes to the radial grids in the core region, and this 
can have significant effects on total energies. Also, could it be 
possible that both versions converge to different states? There were 
some changes to the occupations of degenerate orbitals in the initial guess.
Gerald Knizia

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