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ci_energy_no_diag.irp.f | ||
EZFIO.cfg | ||
mo_deriv_1.irp.f | ||
multi_s_deriv_1.irp.f | ||
multi_s_dipole_moment.irp.f | ||
NEED | ||
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 true
They can be obtained by running
qp run properties
or at each step of a cipsi calculation with
qp run fci