molecule ch4_Ar{
0 1
C
H    1    r2
H    1    r3    2    a3
H    1    r4    2    a4    3    d4
H    1    r5    2    a5    3    d5

 
   r2   =     1.10940
   r3   =     1.10937
   a3   =   109.49451
   r4   =     1.10940
   a4   =   109.44789
   d4   =   239.97136
   r5   =     1.10940
   a5   =   109.44789
   d5   =   120.02851
--
Ar    2    r6    1    a6    3    d6   
   
   r6   =     **R**
   a6   =    92.06025
   d6   =   180.05461
}

Rvals=[2.5, 3.0,3.5, 4.0, 4.5, 5.0]


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:
   ch4_Ar.R = R
   ecp[R] = energy('ccsd(t)', bsse_type = 'cp')

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] * psi_hartree2kcalmol
   psi4.print_out("        %3.1f            %10.6f\n" % (R, e))