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
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