/usr/share/psi/samples/ocepa3/input.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 | #! OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
memory 250 mb
molecule no {
0 2
n
o 1 1.158
}
set global {
basis cc-pcvdz
reference rohf
guess gwh
}
energy('ocepa')
|