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

Kirk Peterson kipeters at wsu.edu
Thu Sep 1 19:19:30 BST 2011

Dear Anirban,

great, glad this is resolved.


On Sep 1, 2011, at 11:18 AM, anirban mandal wrote:

> Dear Kirk,
> Indeed it was due to different grid. I switched the grid parameters, and now I get the same energy as obtained with Gaussian and Gamess. Use the following grid along with uks,b-lyp.
> grid;
> radial,em,2,1,5,5,5,5,;
> angular,lebedev,0.0,0.0;
> lmin,29,47,53,53;
> lmax,53,53,53,53;
> That should give the same energy as with gamess and gaussian.
> Best regards,
> Anirban.
> Anirban Mandal
> Department of Chemistry
> Michigan State University
> East Lansing 
> MI48824-1322
> From: Kirk Peterson <kipeters at wsu.edu>
> To: Gerald Knizia <knizia at theochem.uni-stuttgart.de>
> Cc: anirban mandal <anirbanmandal2002 at yahoo.co.in>; molpro-user molpro-user <molpro-user at molpro.net>
> Sent: Thursday, 1 September 2011 11:27 AM
> Subject: Re: [molpro-user] Problem with simple DFT calculation: Ru atom
> 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 ?
> -Kirk
> 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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