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Re: translational dependence in grid-based methods?

Alex Granovsky
gran@classic.chem.msu.su


Dear Anna,

depending on the details of implementation, computation
methods based on the integration over grids in the real space may
produce results that slightly depend on the orientation of a whole
molecule in the space (the rotational non-invariance) and on the
position of a molecule in the space (translational non-invariance).

With Firefly these methods are DFT and TDDFT. Note these effects
are normally (very) small and vanish with the improvement of the
quality of grids.

Kind regards,
Alex Granovsky


On Wed Feb 12 '14 5:27pm, anna wrote
------------------------------------
>Dear all,

>I checked in the literature that grid-based methods are translational dependent. What does it mean? I know that translational dependent is different than rotational dependent but is it the same as conformatioal dependent? Or has it a different meaning?

>Kind regards,
>Vanessa


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