How to Calculate ESP Charges with DFT/6,311G++(2d,2p)?

3

Hello, thank you for your answer, it really helped. I understood that when I want to use DFT/6-31G++(2d,2p) I must use b3lyp/6-311++G(2d,2p).For example the input file in the question above I must change like this : wfn = prop(‘b3lyp/6-311++G(2d,2p)’, properties=[“GRID_ESP”, “GRID_FIELD”], return_wfn=True) and also I should change set_basis lines.

#! Electrostatic potential and electric field evaluated on a grid around XX.

molecule XX {
0 1
 C     0.00000000    0.00000000    0.77000000
 H    -0.50355600    0.87414000    1.12666600
 H     1.00880500   -0.00097800    1.12666600
 H    -0.50525000   -0.87316200    1.12666600
 C     0.00000000    0.00000000   -0.77000000
 H     0.50525000   -0.87316200   -1.12666600
 H    -1.00880500   -0.00097800   -1.12666600
 H     0.50355600    0.87414000   -1.12666600
}

set basis 6-311++G(2d,2p)

# Make a regular grid to evaluate properties on
with open('grid.dat', 'w') as fp:
    for x in range(3):
        xval = (x-1.0)*2.0
        for y in range(3):
            yval = (y-1.0)*2.0
            fp.write("%16.10f%16.10f%16.10f\n" % (xval, yval, 1.0))

set basis 6-311++G(2d,2p)

E, wfn = prop('b3lyp', properties=["GRID_ESP", "GRID_FIELD"], return_wfn=True)
Vvals = wfn.oeprop.Vvals()
Exvals = wfn.oeprop.Exvals()
Eyvals = wfn.oeprop.Eyvals()
Ezvals = wfn.oeprop.Ezvals()


set basis 6-311++G(2d,2p)

E, wfn = prop('b3lyp/6-311++G(2d,2p)', properties=["GRID_ESP", "GRID_FIELD"], return_wfn=True)
Vvals_2 = wfn.oeprop.Vvals()

Now, am I doing right so far ? :roll_eyes:
if I am doing right I will go the second question (about ESP)