...
When using a user-specified grid points specified in
grid.dat(should be located in the same directory with Psi4 input)
| Code Block |
|---|
E,wfn = prop('HF' , properties = ['GRID_ESP'], return_wfn=True) |
...
* Generation of FCC grid used for charge fitting
...
(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); ( For a comparison, cubic grids were cut to fit in the same shell with FCC grids
) (3) Store selected points to grid.dat
...
1. rotational invariance
Procedure:
...
psi4 in-built cubic grids | 0.002658 001852 | 0.002320 001895 | 0.002447 004404 |
FCC grids | 0.001405 | 0.000830 | 0.002252 |
2. translational transitional invariance
psi4 in-built cubic grids | 0.000379 000174 |
FCC grids | 0.000644 |