/usr/share/psi4/samples/isapt1/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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 | #! This test case shows an example of running and analyzing an
#! FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the
#! intramolecular hydrogen bond between the two hydroxyl groups)
memory 1 GB
molecule mol {
0 1
O 0.39987 2.94222 -0.26535
H 0.05893 2.05436 -0.50962
--
0 1
O 0.48122 0.30277 -0.77763
H 0.26106 -0.50005 -1.28451
--
0 1
C 2.33048 -1.00269 0.03771
C 1.89725 0.31533 -0.59009
C 2.28232 1.50669 0.29709
C 1.82204 2.84608 -0.29432
C 2.37905 4.02099 0.49639
H 3.41246 -1.03030 0.19825
H 2.05362 -1.84372 -0.60709
H 1.82714 -1.16382 0.99734
H 2.36243 0.42333 -1.57636
H 3.36962 1.51414 0.43813
H 1.81251 1.38060 1.28140
H 2.14344 2.92967 -1.33843
H 3.47320 4.02400 0.48819
H 2.03535 3.99216 1.53635
H 2.02481 4.96785 0.07455
symmetry c1
no_reorient
no_com
}
# => Standard Options <= #
set {
basis jun-cc-pvdz
scf_type df
guess sad
freeze_core true
fisapt_do_plot true # For extra analysis
}
energy('fisapt0')
keys = ['Enuc', 'Eelst', 'Eexch', 'Eind', 'Edisp', 'Etot'] #TEST
Eref = { #TEST
'Enuc' : 338.311173124900847, #TEST
'Eelst' : -0.01408984519, #TEST
'Eexch' : +0.01776897764, #TEST
'Eind' : -0.00520103160, #TEST
'Edisp' : -0.00254901867, #TEST
'Etot' : -0.00407091782, #TEST
} #TEST
Epsi = { #TEST
'Enuc' : mol.nuclear_repulsion_energy(), #TEST
'Eelst' : psi4.get_variable("SAPT ELST ENERGY"), #TEST
'Eexch' : psi4.get_variable("SAPT EXCH ENERGY"), #TEST
'Eind' : psi4.get_variable("SAPT IND ENERGY"), #TEST
'Edisp' : psi4.get_variable("SAPT DISP ENERGY"), #TEST
'Etot' : psi4.get_variable("SAPT0 TOTAL ENERGY"), #TEST
} #TEST
for key in keys: #TEST
compare_values(Eref[key], Epsi[key], 6, key) #TEST
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