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* Generation of FCC grid used for charge fitting
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- (1) Generate a box containing the molecule and fill the box it with FCC grids - grid pts;
(2) Select grid points which are inside the outer boundary and outside the inner boundary (a shell of points);
(3) Store selected points to grid.dat
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( For a comparison, cubic grids were cut to fit in the same shell with FCC grids )
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when fitting charges)
1. rotational invariance
Procedure:
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