#! Example potential energy surface scan and CP-correction for Ne2

memory 250 mb

molecule dimer {
  Ne
--
  Ne 1 R
}

Rvals=[2.5, 3.0, 4.0]


set basis aug-cc-pVDZ
set freeze_core True

# 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] = cp('ccsd(t)')

psi4.print_out("\n")
psi4.print_out("CP-corrected CCSD(T)/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] * 627.5095
  psi4.print_out("        %3.1f            %10.6f\n" % (R, e))

