/usr/share/psi4/samples/pywrap-opt-sowreap/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 | #! Finite difference optimization, run in sow/reap mode.
print 'This file will not work outside a cmake test environment.'
molecule h2s {
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
basis 6-31g
geom_maxiter 6
}
optimize('mp3',mode='sow',dertype='energy')
|