[molpro-user] Linearly dependence of basis when expanding the basis

[Tatiana Korona]

Dear Lukasz,

You should start from replacing default thresholds for integrals, e.g.

gthresh,oneint=1.e-20,twoint=1.e-20

Afterwards, if you still have this problem, you could try what is probably 
written in your output, i.e. add throvl=1.e-9 in the same line.

Best wishes,

Tatiana


On Thu, 21 Apr 2011, £ukasz Mi±dowicz wrote:

> Hello Molpro Users!
>
> I got a question. I'm calculating electronic structure of diatomic molecule.
> I want to calculate high excited states so my expanding the basis set.
>
> I'm expanding the basis set that is given in molpro MANUALLY by
> putting new coefficients.
>
> Here's what I'm doing:
>
> 1) I'm putting
>      one coefficient to s orbital of one atom
>      and one coefficient to s orbital of the second atom
> 2) I run molpro
>
> 3) I get an error "BASIS LINEARLY DEPENDENT OR WRONG S"
>
>
> Is there a way to determine which coefficient causes linearity of the
> basis set ?
>
> Can I find some information about this in the output file ?
>
> Can molpro expand accurately and automatically the existing basis set
> e.g. ECP2SDF ?
>
>
> Thanks
>
> Lukas
>
> -- 
> Department of Theoretical Physics and Quantum Information
> Faculty of Applied Physics and Mathematics
> Gdansk University of Technology
> ul. Gabriela Narutowicza 11/12
> 80-233 Gdansk, Poland
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)