[Feature] "basis-set-less" grids

dftlibs / numgrid

Numerical integration grid for molecules.

Mozilla Public License 2.0

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Closed bast closed 6 years ago

bast commented 7 years ago

It should be possible to generate grids without providing a basis set.

Here I document some good suggestions I got from @aspgomes for my future reference:

Provide possible 3 different qualities of sets
Use STO-6G and a Dyall set since they cover the entire periodic table
Make it possible to request a tunable max radius that should be spanned by grid points for calculations which require diffuse functions

bast commented 6 years ago

Closing this one - discussion and progress tracked in #8.