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update documentation about radial grids
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README.rst

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@@ -326,18 +326,18 @@ default Becke hardness is 3.
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Radial grid
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===========
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The radial grid is generated according to Lindh, Malmqvist, and
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Gagliardi, `TCA 106, 178
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(2001) <http://dx.doi.org/10.1007/s002140100263>`__.
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The motivation for this choice is the nice feature of the above scheme
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that the range of the radial grid is basis set dependent. The precision
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can be tuned with one single radial precision parameter. The smaller the
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radial precision, the better quality grid you obtain.
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The basis set (more precisely the Gaussian primitives/exponents) are
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used to generate the atomic radial grid range. This means that a more
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diffuse basis set generates a more diffuse radial grid.
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Two choices are available:
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- Lindh-Malmqvist-Gagliardi (https://dx.doi.org/10.1007/s002140100263)
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- Krack-Köster (https://doi.org/10.1063/1.475719)
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Advantage of LMG scheme: The range of the radial grid is basis set dependent.
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The precision can be tuned with one single radial precision parameter. The
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smaller the radial precision, the better quality grid you obtain. The basis
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set (more precisely the Gaussian primitives/exponents) are used to generate the
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atomic radial grid range. This means that a more diffuse basis set generates a
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more diffuse radial grid.
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Advantage of the KK scheme: parameter-free.
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Angular grid

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