[molpro-user] ECP basis set input for SO calculation

[Kirk Peterson]

Dear Peng,

I don't believe this is related to the spin-orbit calculation since if 
you are using an ECP there is
not a restriction to segmented basis sets since the 2-electron SO 
integrals are not required.  Perhaps
you are doing a state-averaged MCSCF optimization, which might give the 
error message below?

-Kirk

On Nov 9, 2004, at 9:28 AM, Peng Zou wrote:

>  Dear Molpro Users,
>    I've attached my original question and Dr. Knowles's response. The 
> topic is discussed in another thread (see the link given by Dr. 
> Knowles). But it is not straightforward to us how this is done if the 
> basis set is not in the basisset library and the format of the input. 
> We are sincerely looking forward to any suggestions from those who 
> have met similar problems.
>    Thanks.
>  Best regards,
>  Peng
>
>  Peng Zou
>  Combustion Research Facility, Sandia National Laboratories
>  MS 9055, Livermore, CA 94550
>  Phone: 925-294-3527
>  Fax: 925-294-2276
>
>  -------- Original Message --------
>
>  Subject:
>  RE: basis set input
>
> Date:
>  Tue, 9 Nov 2004 09:58:06 -0000
>
> From:
>  Peter Knowles <Knowles at molpro.net>
>
> Reply-To:
>  <molpro at molpro.net>
>
> To:
>  'Peng Zou' <pzou at ca>
>
>
>
> Please post questions like this to the molpro-user mailing list, so 
> that the
> right person has a chance to reply, and that everyone else can benefit 
> from
> the answer. Your criticism is reasonable, and in fact we are working to
> circumvent the need to restrict to segmented contraction basis sets in 
> a
> future version of the code.
>
> http://www.molpro.net/molpro-user/archive/all/msg00476.html offers 
> some, but
> not complete, help.
>
> Best regards,
> Peter Knowles
>
> > -----Original Message-----
> > From: Peng Zou [mailto:pzou at ca.sandia.gov]
> > Sent: Tuesday, 09 November, 2004 2:58 AM
> > To: molpro at molpro.net
> > Subject: basis set input
> >
> > Dear Sir,
> >   We are trying to do some spin-orbit caculation on compounds with
> > halogen atoms and planning to use the small-core ECP. An error is
> > encounted GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC 
> GRADIENTS,
> > which requires the basis set being input in its primitive form.
> >   It is not straight forward to us how this is done if the basis set 
> is
> > not in the basis library. It will be of great help if you can show an
> > example of the input format, for example for the cc-pVdz-PP basis 
> set.
> >   Thank you in advance.
> > Best regards,
> > Peng
>
>
>
>