/usr/share/doc/psi3/examples/mp2-opt.dat is in psi3 3.4.0-6.
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 | psi: (
label = "6-31G** MP2 H2O"
jobtype = opt
wfn = mp2
reference = rhf
multp = 1
dertype = first
basis = "6-31G**"
zmat = (
o
h 1 1.00
h 1 1.00 2 103.1
)
)
|