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(1c) operator combined with the ANO-RCC-VTZP basis:
$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 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
Hyperpolarizability <<z;x,x>>(wB,wC) of H2O:
$COMPASS Title h2o Basis sto-3g Geometry O .0000000000 -.2249058930 .0000000000 H 1.4523499293 .8996235720 .0000000000 H -1.4523499293 .8996235720 .0000000000 End geometry units bohr $END $xuanyuan $end $scf RKS DFT BHHLYP charge 0 #-2 spin 1 THRESHCONV 1.d-14 1.d-12 guess hcore $end $resp iprt 0 QUAD HYPE AOPER DIP-Z BOPER DIP-X COPER DIP-X # ffield #EFG-ZZ BFREQ 1 0.3 #0.1 #2.0 CFREQ 1 1.0 #0.1 #2.0 # This gives SHG #reduced $end
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