/usr/share/psi4/samples/opt2-fd/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 17 18 19 20 21 22 | #! SCF DZ allene geometry optimzation, with Cartesian input
molecule allene {
H -2.0 0.0 1.0
H -2.0 0.0 -1.0
C -1.5 0.0 0.0
C 0.0 0.0 0.0
C 1.5 0.0 0.0
H 2.0 1.0 0.0
H 2.0 -1.0 0.0
}
set {
basis DZ
e_convergence 10
d_convergence 10
dertype none
scf_type pk
}
thisenergy = optimize('scf')
|