/usr/share/psi/samples/cc10/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 18 19 20 21 | #! ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical
memory 250 mb
molecule CN {
0 2
C
N 1 R
R = 1.175
}
set {
reference rohf
basis cc-pVDZ
docc [4, 0, 1, 1]
socc [1, 0, 0, 0]
freeze_core = true
}
energy('ccsd')
|