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⇤ ← Revision 2 as of 2014-09-28 02:53:08 →
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Editor: 162
Comment:
← Revision 6 as of 2014-09-28 03:00:12 → ⇥
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Editor: 162
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Deletions are marked like this. Additions are marked like this.
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== Ground-state properties ==
=== Polarizabilities ===
=== Hyperpolarizabilities ===		 == Properties from Linear Response Functions (LRF) ==
=== Ground-state polarizabilities: 1_polar_h2o ===
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== QRF for spin-independent properties ==
=== Single residues of QRF ===
=== Double residues of QRF ===		 === 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'''.
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== QRF for spin-dependent properties ==

=== Single residues of QRF ===
=== Double residues of QRF ===		 == 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

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)