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

[Neeraj Rai]

Dear All,

   Is there a particular grid option that will work in general (irrespective
of computational cost) for heavy elements? I want to avoid converting bases
in Gaussian format to run a Gaussian calculation to check if I am getting
correct energies.

 Anirban:
    Did you have to try different combinations for the grid options to get
it work? Thanks.

   Thanks.

On Tue, Sep 6, 2011 at 12:02 AM, Peter Knowles <KnowlesPJ at cardiff.ac.uk>wrote:

> Dear Anirban,
>
> I am sorry you have had this trouble with the default grid, which exists in
> some form for all elements heavier than krypton in the current version of
> Molpro.  It turned out that a code redesign has been necessary to resolve
> the problem, and this was completed some time ago, and will appear in the
> next release of the code.  I have been considering whether the change could
> be put back into 2010.1, but have concluded that it would not be very safe
> to do so, so for the moment I hope you can get by with forcing the grid in
> the way that you have suggested.
>
> Peter
>
> On 1 Sep 2011, at 19:19, Kirk Peterson wrote:
>
> > Dear Anirban,
> >
> > great, glad this is resolved.
> >
> > -Kirk
> >
> >
> > 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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> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
> CF10 3AT, UK
> Email KnowlesPJ at Cardiff.ac.uk
> WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
> Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29 208
> 74805
>
>
>
>
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-- 
Regards,
Neeraj.
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