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

Kirk Peterson kipeters at wsu.edu
Thu Sep 1 16:27:46 BST 2011

The states look identical to me, at least in terms of occupation and orbital character.  Besides since the "bad" energy is much lower, that would imply that both Gaussian and Gamess get the wrong state, which doesn't seem too likely.  So it seems that maybe the changes in the radial grids is the answer.  Do you know if there is a way to reproduce the new grids with 2010.1 ?


On Sep 1, 2011, at 3:27 AM, Gerald Knizia wrote:

> 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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