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⇤ ← Revision 4 as of 2014-09-28 02:56:46 →
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← Revision 7 as of 2014-09-28 03:40:29 → ⇥
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== Ground-state properties ==
=== Polarizabilities: 1_polar_h2o ===
=== Hyperpolarizabilities: 2_hyper_h2o ===		 All the following tests can be found in '''bdf-pkg/tests/input/resp2014/2_rsp'''
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== Excited-state properties from Linear Response Functions (LRF) == == Properties from Linear Response Functions (LRF) ==
=== Ground-state polarizabilities: 1_polar_h2o ===

=== Transition moment between ground state and excited state: <0|A|ex> ===
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== Excited-state properties from Quadratic Response Functions (QRF) ==
=== 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 ===		 == 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 ===
=== <T|Hso|T'> from double residues of QRF: 7_t_h2o_hso ===

Response properties based on linear and quadratic response functions

All the following tests can be found in bdf-pkg/tests/input/resp2014/2_rsp

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

<T|Hso|T'> from double residues of QRF: 7_t_h2o_hso

Response properties based on response functions (last edited 2014-10-16 02:02:37 by 162)