/usr/share/psi4/samples/fsapt-diff1/input.dat 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 | #! This test case shows an example of running and analyzing a difference
#! F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.
memory 1 GB
molecule mol {
0 1
O -1.3885044 1.9298523 -0.4431206
H -0.5238121 1.9646519 -0.0064609
C -2.0071056 0.7638459 -0.1083509
C -1.4630807 -0.1519120 0.7949930
C -2.1475789 -1.3295094 1.0883677
C -3.3743208 -1.6031427 0.4895864
C -3.9143727 -0.6838545 -0.4091028
C -3.2370496 0.4929609 -0.7096126
H -0.5106510 0.0566569 1.2642563
H -1.7151135 -2.0321452 1.7878417
H -3.9024664 -2.5173865 0.7197947
H -4.8670730 -0.8822939 -0.8811319
H -3.6431662 1.2134345 -1.4057590
--
0 1
O 1.3531168 1.9382724 0.4723133
H 1.7842846 2.3487495 1.2297110
C 2.0369747 0.7865043 0.1495491
C 1.5904026 0.0696860 -0.9574153
C 2.2417367 -1.1069765 -1.3128110
C 3.3315674 -1.5665603 -0.5748636
C 3.7696838 -0.8396901 0.5286439
C 3.1224836 0.3383498 0.8960491
H 0.7445512 0.4367983 -1.5218583
H 1.8921463 -1.6649726 -2.1701843
H 3.8330227 -2.4811537 -0.8566666
H 4.6137632 -1.1850101 1.1092635
H 3.4598854 0.9030376 1.7569489
symmetry c1
no_reorient
no_com
}
set {
basis jun-cc-pvdz
scf_type df
guess sad
freeze_core true
}
energy('fisapt0')
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