/usr/share/psi/samples/sapt5/input.dat is in psi4-data 1:0.3-5.
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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 32 33 | #! SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water
#! dimer.
memory 250 mb
molecule water_dimer {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
--
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
units angstrom
}
set globals {
basis aug-cc-pvtz
df_basis_scf aug-cc-pvtz-jkfit
df_basis_sapt aug-cc-pvtz-ri
df_basis_elst aug-cc-pvtz-jkfit
guess sad
scf_type df
puream true
print 1
basis_guess true
}
energy('sapt0-ct')
ECT = psi4.get_variable("SAPT CT ENERGY")
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