Hello! I am trying to generate Gaussian cube files with ESP data using the cubeprop() function and it works, but I want to know if there is a way to specify the coordinates of the origin. I want to generate cube files for multiple molecules with a similar motif to compare their ESP values, but to be able to do that I need to get the ESP values at the same coordinates for every structure. I also tried the following approach, but it takes too long, much more than cubeprop():

#origin coordinates

origin = [-8, -9, -10]

#dimensions

nx, ny, nz = [61, 73, 77]

#Initialize empty list to store coordinates

coordinates =

#file with coordinates of grid points

with open(‘grid.dat’, ‘w’) as fp:

for i in range(nx):

for j in range(ny):

for k in range(nz):

x = origin[0] + i * 0.25

y = origin[1] + j * 0.25

z = origin[2] + k * 0.25

fp.write(“%16.10f%16.10f%16.10f\n” % (x, y, z))

#Get ESP values for every specified grid point

E, wfn = psi4.prop(‘b3lyp-d3’, properties=[“GRID_ESP”], return_wfn=True)

Vvals = wfn.oeprop.Vvals()

Any suggestions about how could I achieve this? Thanks!