(fwd) Douglas-Kroll calculation

Ioannis Kerkines jkerkin at cc.uoa.gr
Mon Jun 24 10:47:13 BST 2002

On Mon, 24 Jun 2002, H. -J. Werner wrote:

> Apart from the basis set issue that Kirk raised it can be done
> as follows:
> hf;        !non-relativistic
> dkroll=1
> hf;        !relativistic
> dkroll=0
> int        !recompute integrals
> hf         !non-relativistic 

Dear Profs. Werner and Peterson,

Thanks, the above modification in the input works fine. The reason I am
not using DK-recontracted basis sets is that I am trying to perform the
calculation on a transition metal atom, so it is the best I can do,
because so far the cc basis sets do not cover this part of the periodic
table yet.

Best regards,

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