/usr/share/psi/samples/pubchem1/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 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.
memory 250 mb
molecule benz{
pubchem:benzene
}
set {
basis sto-3g
reference rhf
max_energy_g_convergence 8
}
optimize('scf')
set basis cc-pvdz
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)
|