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

Tatiana Korona tania at tiger.chem.uw.edu.pl
Thu Apr 21 18:37:49 BST 2011

Dear Lukasz,

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


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,


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
> 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
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> 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)

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