Anthony Scemama
1b9a75f488
|
||
|---|---|---|
| .. | ||
| EZFIO.cfg | ||
| NEED | ||
| README.md | ||
| ci_energy_no_diag.irp.f | ||
| mo_deriv_1.irp.f | ||
| multi_s_deriv_1.irp.f | ||
| multi_s_dipole_moment.irp.f | ||
| print_e_components.irp.f | ||
| print_mol_properties.irp.f | ||
| print_properties.irp.f | ||
| properties.irp.f | ||
README.md
Molecular properties
Available quantities:
- Electric dipole moment
- Electric transition dipole moment
- Oscillator strength
They are not computed by default. To compute them:
qp set mol_properties calc_dipole_moment true
qp set mol_properties calc_tr_dipole_moment true
qp set mol_properties calc_osc_str true If you are interested in transitions between two excited states:
qp set mol_properties print_all_transitions trueThey can be obtained by running
qp run propertiesor at each step of a cipsi calculation with
qp run fci