Multiwfn forum / doubt about programing algorithm called "on grid method"

Re: doubt about programing algorithm called "on grid method"

dummy@example.com (choconostle123) — Wed, 26 Apr 2023 17:57:59 +0000

sorry is basin, I corrected it, oooo now I understand, thanks for your support i will train use a smaller grid spacing

Re: doubt about programing algorithm called "on grid method"

dummy@example.com (sobereva) — Wed, 26 Apr 2023 15:05:54 +0000

Do you mean basin? Basin and basis have quite different meanings.

The only way of improving accuracy (or decreasing the difference of result for equivalent atoms) under the framework of on-grid algorithm is using a smaller grid spacing. The result difference of the two atoms cannot be fully eliminated (unless you employ a special grid distribution, which is fully in line with molecular symmetry)

doubt about programing algorithm called "on grid method"

dummy@example.com (choconostle123) — Wed, 26 Apr 2023 01:15:06 +0000

hello everyone, i am learning to programing the algorithm called "on-grid method" to generate the basin, but i have a problem

i use the wave function of hydrogen molecule

my algorithm correctly assigns most of the points to the basin of the hydrogen 1 and hydrogen 2 (the bcp is at (0,0,0), and my nuclear attractors in (0,0,+-0.584)) but in the plane xy where is the bond critical point (points like (0,2,0) (2,2,0) (1.8,2,0)) these kind of points are assigned to the basis of hydrogen 1 so when i want to integrating the density, the density in the basin of hydrogen 1 has major density than basis of hydrogen 2 because if use 41 points of size in the end of my algorithm hydrogen1 has 36141 points in the basin and hydrogen2 34460

so i don't know wath to do for improving my algorithm