|
Size: 273
Comment:
|
Size: 2148
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 1: | Line 1: |
| = Response properties based on linear and quadratic response functions = | |
| Line 2: | Line 3: |
| == Polarizabilities == == Hyperpolarizabilities == == Single residues of QRF: spin-free properties == == Single residues of QRF: spin-dependent properties == == Double residues of QRF: spin-free properties == == Double residues of QRF: spin-dependent properties == |
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 - <<z;z>>(wB): {{{ $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 }}} === 2nd SOC correction to ground-state energy: 1_polar_h2o/soc_hf.inp === <<Hso;Hso>>(wB=0) represents 2nd SOC SOC correction to ground-state energy. The specific form of SOC operator can be chosen in the '''xuanyuan''' part. Here, we use the sf-X2C/SOMF operator: {{{ $COMPASS TITLE h2o BASIS ano-rcc-vtzp GEOMETRY F 0. 0. 0. H 0. 0. 1.732549 end geometry $END $XUANYUAN scalar heff 3 soint hsoc 2 $END $SCF RHF charge 0 #-2 spin 1 THRESHCONV 1.d-10 1.d-8 guess hcore $end $resp iprt 0 LINE POLA AOPER HSO-Y BOPER HSO-Y BFREQ 1 0.0 #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 - <<z;z>>(wB):
$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
2nd SOC correction to ground-state energy: 1_polar_h2o/soc_hf.inp
<<Hso;Hso>>(wB=0) represents 2nd SOC SOC correction to ground-state energy. The specific form of SOC operator can be chosen in the xuanyuan part. Here, we use the sf-X2C/SOMF operator:
$COMPASS TITLE h2o BASIS ano-rcc-vtzp GEOMETRY F 0. 0. 0. H 0. 0. 1.732549 end geometry $END $XUANYUAN scalar heff 3 soint hsoc 2 $END $SCF RHF charge 0 #-2 spin 1 THRESHCONV 1.d-10 1.d-8 guess hcore $end $resp iprt 0 LINE POLA AOPER HSO-Y BOPER HSO-Y BFREQ 1 0.0 #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