/usr/share/doc/psi4/examples/scf3.dat is in psi4-data 1:0.3-5.
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 | #! are specified explicitly.
memory 250 mb
molecule ch2 {
0 3
c
h 1 b1
h 1 b1 2 a1
b1 = 1.0
a1 = 125.0
}
set globals {
reference uhf
basis 6-31G**
docc [2, 0, 0, 1]
socc [1, 0, 1, 0]
scf_type pk
}
# Delete file 32 for now, because UHF has a bug in reading old MOs right now
psioh = psi4.IOManager.shared_object()
psioh.set_specific_retention(32, False)
thisenergy = energy('scf')
|