/usr/share/psi4/samples/cc45/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 | #! RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
molecule h2o {
0 1
H
O 1 0.9
H 2 0.9 1 104.0
}
set {
basis "cc-pVDZ"
roots_per_irrep [2, 2, 2, 2]
}
energy('eom-cc2')
|