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qp2/src/mol_properties
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ci_energy_no_diag.irp.f add molecular properties 2023-03-11 22:31:57 +01:00
EZFIO.cfg Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
mo_deriv_1.irp.f add molecular properties 2023-03-11 22:31:57 +01:00
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print_e_components.irp.f Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
print_mol_properties.irp.f Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
print_properties.irp.f removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +02:00
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README.md update doc 2023-03-11 23:29:02 +01:00

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