[Wien] potential

Víctor Luaña Cabal victor at fluor.quimica.uniovi.es
Fri Sep 2 08:30:19 CEST 2016


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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