[molpro-user] Possible bug in the DKH module in molpro 2006.1

[Peter Knowles]

Dear Lorenzo,

In order to make this work, you need to follow the example in the  
manual http://www.molpro.net/info/current//doc/manual/node139.html
and specify DKHP as well.

Peter

On 8 Dec 2007, at 21:16, Lorenzo Lodi wrote:

> There seem to be a problem in molpro 2006.2 if the variable DKHO  
> (order of the Douglas-Kroll-Hess hamiltonian) is set, in which cases  
> a non-relativistic calculation is done instead.
> For example consider the input
> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> ***, Water calculation
>
> DKROLL=1
> DKHO=2
>
> r1 =    1.8096, r2 =    1.8096, theta =  104.52
> geometry={O;
>         H1,O,r1;
>         H2,O,r2,H1,theta}
>
> RHF
> <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>
> As it is I obtain -76.02677991, which is the non-relativistic energy!
> Removing the line DKHO=2 runs the 2nd order calculation.
> I tried to place the line in other places, but it didn't help.
> Anyone can suggest a workaround for this?
>
> Incidentally, there seem to be an inconsistency in the manual  
> (second line of pag. 89 of the PDF version). It is stated that  
> "[molpro 2006.1] provide[s] the DKH Hamiltonian up to any arbitrary  
> order or decoupling"
> but in fact it is stated a few lines later that the maximum order is  
> 14.
>
> Lorenzo Lodi
>



--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html