[molpro-user] Linear dependent basis

[John Keith]

Thanks everyone for the quick help. A tip of the hat to Kirk Peterson
for identifying the root of the problem being because I was using
cartesian polarization functions with my Dunning basis sets. That's
certainly a no-no. All my calculations are running as how I hoped.

Thanks again to everyone for the help,

--john

On Tue, Jul 13, 2010 at 8:19 AM, Gerald Knizia
<knizia at theochem.uni-stuttgart.de> wrote:
> On Monday 12 July 2010 19:23, John Keith wrote:
>> AHA!  I can now see how that would cause serious problems and I'm
>> lucky you caught this. I had used Cartesian functions to have
>> continuity with earlier Pople basis set calculations I ran with
>> Jaguar, the program I have the most experience with.  Lesson learned.
>>
>> I'll make this change and then write a follow-up if that resolved my
>> linear dependency problem.
>
> If you run into convergence problems, another thing you might want to do is to
> use tighter integral thresholds:
>
> gthresh,oneint=1e-15,twoint=1e-14
>
> This can circumvent some of the near-linear dependency problems, especially in
> correlated calculations of highly symmetric molecules (e.g., when hf
> converges, but ccsd does not).
> --
> Gerald Knizia
>



-- 
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Ph D. John A. Keith
Institut für Elektrochemie     Email: john.keith at uni-ulm.de
Universität Ulm                    Telephone: +49-731-50-26061
Albert-Einstein-Allee 47       URL: http://www.wag.caltech.edu/home/johnk
Ulm D-89069                       URL:
http://www.uni-ulm.de/theo_echem/index.shtml
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There is as much difference between us and ourselves as between us and others.

-Michel de Montaigne, essayist (1533-1592)
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