/usr/share/psi4/samples/tu6-cp-ne2/test.in is in psi4-data 1:1.1-5.
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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
molecule dimer {
Ne
--
Ne 1 R
}
Rvals=[2.5, 3.0, 4.0]
ecp_ref = {2.5:0.757717, 3.0:0.015685, 4.0:-0.016266} #TEST
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] = energy('ccsd(t)', bsse_type = 'cp')
compare_values(ecp[R]*psi_hartree2kcalmol, ecp_ref[R], 4, "CP-CCSD(T) [%3.1f]" % R) #TEST
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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