[Wien] potential

[Yundi Quan]

The lowest value is -0.35234088194673E-02. I'm using modified Beck-John.


Yundi

On Thu, Sep 1, 2016 at 11:30 PM, Víctor Luaña Cabal <
victor at fluor.quimica.uniovi.es> wrote:

> On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote:
> > What's the sign convention used in the output files of critic2? I notice
> > that there are positive and negative values in both vcoul.cube and
> > rho.cube. Maybe it is OK to have both positive and negative vcoul.cube.
> But
> > what does it mean to have both positive and negative date in rho.cube? Or
> > is it just numerical inaccuracy?
>
> It should be, as rho >= 0. I should not worry if it is *quite* close to
> xero.
> Otherwise, please, tell me the lowest value you find.
>
> Best,
>      Víctor Luaña
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