/usr/share/psi4/samples/sapt5/test.in is in psi4-data 1:1.1-5.
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 | #! SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water
#! dimer.
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 {
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")
Eref = [ -0.0006483 ] #TEST
compare_values(Eref[0], ECT, 6, "SAPT Charge-Transfer") #TEST
|