Hi,
I am calculating the electric fields over a 3x3 grid using the method psi4.core.ESPPropCalc.compute_field_over_grid_in_memory().
ene, wfn = psi4.energy('mp2/6-31+G*', return_wfn = True)
myepc = p4c.ESPPropCalc(wfn)
# Number of points to evaluate the EF on per dimension (reference values below were generated with 5)
numpoints_per_dim = 5
voxelsize = 0.2
grid = np.array([ [float(x),float(y),float(z) ] for x in np.arange(-numpoints_per_dim,numpoints_per_dim, voxelsize) for y in np.arange(-numpoints_per_dim,numpoints_per_dim, voxelsize) for z in np.arange(-numpoints_per_dim,numpoints_per_dim, voxelsize) ])
psi4_matrix = p4c.Matrix.from_array(grid)
# We calculate the EF with 4 threads
psi4.set_num_threads(4, quiet = True)
ef_grid = np.array(myepc.compute_field_over_grid_in_memory(psi4_matrix))
While I can get the values just fine, I could not find any information regarding the units in which the values are output. Can someone provide any insights?
Thanks!