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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 32 33 34 35 36 37 38 | #! Benzene vertical singlet-triplet energy difference computation, using the
#! PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G
#! level, before computing single point energies at the RHF, UHF and ROHF levels of theory.
molecule benz{
pubchem:benzene
}
set {
basis sto-3g
reference rhf
max_energy_g_convergence 8
df_basis_scf cc-pvdz-ri
}
optimize('scf')
set basis cc-pvdz
set df_basis_scf cc-pvdz-jkfit
e_sing_rhf = energy('scf')
benz.set_multiplicity(3)
#
# We could have specified a triplet C6H6 molecule with the following
#
#molecule benz {
# 0 3
# pubchem:benzene
#}
set reference rohf
e_trip_rohf = energy('scf')
set reference uhf
e_trip_uhf = energy('scf')
vertical_uhf = psi_hartree2ev * (e_trip_uhf - e_sing_rhf)
vertical_rohf = psi_hartree2ev * (e_trip_rohf - e_sing_rhf)
print_out("\nSinglet-Triplet gap (vertical, UHF) = %8.2f eV\n" % vertical_uhf)
print_out("\nSinglet-Triplet gap (vertical, ROHF) = %8.2f eV\n" % vertical_rohf)
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