/usr/share/psi/samples/tu6-cp-ne2/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 | #! 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] * psi_hartree2kcalmol
psi4.print_out(" %3.1f %10.6f\n" % (R, e))
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