|
Size: 382
Comment:
|
Size: 1506
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 3: | Line 3: |
| == Ground-state properties == === Polarizabilities === === Hyperpolarizabilities === |
All the following tests can be found in '''bdf-pkg/tests/input/resp2014/2_rsp''' |
| Line 7: | Line 5: |
| == QRF for spin-independent properties == === Single residues of QRF === === Double residues of QRF === |
== Properties from Linear Response Functions (LRF) == === Ground-state polarizabilities: 1_polar_h2o/polar_h2o.inp === |
| Line 11: | Line 8: |
| == QRF for spin-dependent properties == | Frequency-dependent polarizability of H2O: |
| Line 13: | Line 10: |
| === Single residues of QRF === === Double residues of QRF === |
{{{ $COMPASS TITLE h2o BASIS sto-3g GEOMETRY O 0.00000000 -0.22490589 0.00000000 H 1.45234993 0.89962357 0.00000000 H -1.45234993 0.89962357 0.00000000 end geometry units bohr $END $XUANYUAN $END $SCF RHF charge 0 spin 1 THRESHCONV 1.d-10 1.d-8 guess hcore $end $resp LINE POLA AOPER DIP-Z BOPER DIP-Z BFREQ 3 0.0 1.0 2.0 #reduced $end }}} === 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 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/polar_h2o.inp
Frequency-dependent polarizability of H2O:
$COMPASS TITLE h2o BASIS sto-3g GEOMETRY O 0.00000000 -0.22490589 0.00000000 H 1.45234993 0.89962357 0.00000000 H -1.45234993 0.89962357 0.00000000 end geometry units bohr $END $XUANYUAN $END $SCF RHF charge 0 spin 1 THRESHCONV 1.d-10 1.d-8 guess hcore $end $resp LINE POLA AOPER DIP-Z BOPER DIP-Z BFREQ 3 0.0 1.0 2.0 #reduced $end
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