/usr/share/psi/samples/cc47/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 | #! EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
memory 250 mb
molecule h2o2 {
0 1
O
O 1 1.39
H 1 0.94 2 102.3
H 2 0.94 1 102.3 3 -50.0
}
set {
basis cc-pVDZ
freeze_core true
roots_per_irrep [2, 2]
}
property('eom-ccsd', properties=['oscillator_strength'])
|