|
Size: 382
Comment:
|
Size: 777
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 4: | Line 4: |
| === Polarizabilities === === Hyperpolarizabilities === |
=== Polarizabilities: 1_polar_h2o === === Hyperpolarizabilities: 2_hyper_h2o === |
| Line 7: | Line 7: |
| == QRF for spin-independent properties == === Single residues of QRF === === Double residues of QRF === |
== 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'''. |
| Line 11: | Line 12: |
| == QRF for spin-dependent properties == === Single residues of QRF === === Double residues of QRF === |
== 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 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