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⇤ ← Revision 3 as of 2014-09-28 02:54:36 →
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== QRF for spin-independent properties == == Excited-state properties from Linear Response Functions (LRF) ==
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'''.

== Excited-state properties from Quadratic Response Functions (QRF) ==
Line 10: Line 15:

== QRF for spin-dependent properties ==

Response properties based on linear and quadratic response functions

Ground-state properties

Polarizabilities: 1_polar_h2o

Hyperpolarizabilities: 2_hyper_h2o

Excited-state properties from Linear Response Functions (LRF)

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.

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

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