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qp2/src/mol_properties/README.md
2023-03-11 23:29:02 +01:00

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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