/usr/share/psi4/samples/fsapt2/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 | #! A very quick correctness test of F-SAPT (see fsapt1 for a real example)
memory 1 GB
molecule mol {
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
symmetry c1
no_reorient
no_com
}
set {
basis jun-cc-pvdz
scf_type df
guess sad
freeze_core true
}
energy('fisapt0')
|