[molpro-user] ECP basis set input for SO calculation
kipeters at wsu.edu
Tue Nov 9 17:55:24 GMT 2004
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?
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.
> Best regards,
> Peng Zou
> Combustion Research Facility, Sandia National Laboratories
> MS 9055, Livermore, CA 94550
> Phone: 925-294-3527
> Fax: 925-294-2276
> -------- Original Message --------
> RE: basis set input
> Tue, 9 Nov 2004 09:58:06 -0000
> Peter Knowles <Knowles at molpro.net>
> <molpro at molpro.net>
> '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
> the answer. Your criticism is reasonable, and in fact we are working to
> circumvent the need to restrict to segmented contraction basis sets in
> 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
> > 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
> > 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
> > Thank you in advance.
> > Best regards,
> > Peng
More information about the Molpro-user