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Re^2: Unphysical XMCQDPT2 energies when scanning along normal coordinate

Ole_
hueter@phc.uni-kiel.de


Dear Alex,

thank you so much for the great support you are giving on this forum!

I noticed the quasilinear dependence, but it seemed small to me, so I
did not expect such severe consequences to the XMCQDPT2 step.

Thanks again and best regards,
Ole


On Wed Oct 26 '16 4:45pm, Alex Granovsky wrote
----------------------------------------------
>Dear Ole,

>Unphysical results you got are caused by a quasilinear dependence
>in the atomic basis set you are using, as indicated in the output
>files. Perturbation theory calculations are typically very sensitive
>to such dependences in ill-defined basis sets. To get correct results,
>you need to increase the overall precision of all stages involved
>into xmcqdpt2 computations. Attached is rar archive with corrected
>input files and corresponding outputs from both Firefly v. 8.1.1 and
>Firefly v. 8.2.0.

>Hope this helps.

>Kind regards,
>Alex Granovsky


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