/usr/share/psi4/samples/adc2/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 | #! ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
molecule h2ox2 {
o 0.000000 0.000000 0.118621
h 0.000000 0.756713 -0.474484
h 0.000000 -0.756713 -0.474484
o 1000.000000 0.000000 0.118621
h 1000.000000 0.756713 -0.474484
h 1000.000000 -0.756713 -0.474484
symmetry c1
}
set {
reference rhf
basis aug-cc-pvdz
guess core
roots_per_irrep [2]
}
ref_energy = -152.52670794053822
adc_energy = energy('adc')
|