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Size: 911
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| Deletions are marked like this. | Additions are marked like this. |
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| === Single residues of QRF: 3_single_h2o === === Double residues of QRF: 4_double_h2o_dpl === === Single residues of QRF: 5_phos_h2o === === Single residues of QRF: 6_t_h2o_dpl === === Double residues of QRF: 7_t_h2o_hso === |
=== Two-photo absorption from single residues of QRF: 3_single_h2o === === <S|r|S'> from double residues of QRF: 4_double_h2o_dpl === === Phosphorescence from single residues of QRF: 5_phos_h2o === === <T|r|T'> from single residues of QRF: 6_t_h2o_dpl === === <T|Hso|T'> from double residues of QRF: 7_t_h2o_hso === |
Response properties based on linear and quadratic response functions
Properties from Linear Response Functions (LRF)
Ground-state polarizabilities: 1_polar_h2o
Transition moment between ground state and excited state: <0|A|ex>
This part has already been contained in the TD-DFT module for the transition dipole moment between the ground and excited states. Maybe in future there will be a subroutine for other kind of properties.
Properties from Quadratic Response Functions (QRF)
Ground-state Hyperpolarizabilities: 2_hyper_h2o
Two-photo absorption from single residues of QRF: 3_single_h2o
<S|r|S'> from double residues of QRF: 4_double_h2o_dpl
Phosphorescence from single residues of QRF: 5_phos_h2o
<T|r|T'> from single residues of QRF: 6_t_h2o_dpl