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!