/usr/share/doc/psi4/examples/rasci-h2o.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 | #! RASCI/6-31G** H2O Energy Point
molecule h2o {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
wfn detci
basis 6-31G**
restricted_docc [1, 0, 0, 0]
ras1 [2, 0, 1, 1]
ras3 [1, 0, 0, 1]
restricted_uocc [8, 2, 3, 5]
}
thisenergy = energy('detci')
|