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theochem / denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe
GNU General Public License v3.0
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Analysis of cube files #4

Open vladislavivanistsev opened 2 years ago

vladislavivanistsev commented 2 years ago

Apparently the denspart works with specific formats, except for a more general cube format. What data and metadata is missing in the cube that is needed to evaluate the MBIS?

tovrstra commented 1 year ago

Sorry for having missed this issue for a long time.

The current implementation works with (reconstructed) all-electron densities. Reliable integration of all-electron densities over the grids used in cube files is technically possible but requires extremely fine grids, making the calculations impractical. It should be possible to convert the data from a cube file to a density.gpw file and use it as input. Just don't expect this to be a practical approach.

PaulWAyers commented 1 year ago

There may be a trick that will give a reasonable integration result for a cube when we release grid (hopefully by the end of the summer). It's still experimental for now.