Dear all,
I’m attempting to extend the PES example from the manual to benzene-neon. One thing I’ve noticed is it does not update the r value, it just redos the 2.5 value. I tested the example with Ne-Ne as in the manual and it worked fine.
My input is attached
Any line starting with the # character is a comment line
#! Sample HF/cc-pVDZ H2O computation
memory 20000 mb
molecule dimer {
0 1
C
C 1 R12
C 1 R12 2 120.000000
H 2 R24 1 120.000000 3 180.000000
H 3 R24 1 120.000000 2 180.000000
C 2 R12 1 120.000000 3 0.000000
H 6 R24 2 120.000000 1 180.000000
C 6 R12 2 120.000000 4 180.000000
C 8 R12 6 120.000000 7 180.000000
H 1 R24 2 120.000000 6 180.000000
H 8 R24 9 120.000000 3 180.000000
H 9 R24 8 120.000000 6 180.000000
X 2 R12 6 60.000000 7 180.0000
Ne 13 R 2 90.00000 6 90.0000
R12 = 1.397
R24 = 1.080
}
Rvals=[2.5, 3.0, 4.0]
set basis aug-cc-pVDZ
set freeze_core True
set scf_type df
Initialize a blank dictionary of counterpoise corrected energies
#(Need this for the syntax below to work)
ecp = {}
for R in Rvals:
dimer.R = R
ecp[R] = energy(‘mp2’, bsse_type = ‘cp’)
psi4.print_out("\n")
psi4.print_out(“CP-corrected DFMP2/aug-cc-pVDZ interaction energies\n\n”)
psi4.print_out(" R [Ang] E_int [kcal/mol] \n")
psi4.print_out("-----------------------------------------------------\n")
for R in Rvals:
e = ecp[R] * psi_hartree2kcalmol
psi4.print_out(" %3.1f %10.6f\n" % (R, e))