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| = Response properties based on linear and quadratic response functions = | |
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| == Polarizabilities == == Hyperpolarizabilities == == Single residues of QRF: spin-free properties == == Single residues of QRF: spin-dependent properties == == Double residues of QRF: spin-free properties == == Double residues of QRF: spin-dependent properties == |
== 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 === === 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 === |
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
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