LVC

libra_py.models.LVC.LVC(q, params)[source]

Linear Vibronic Coupling Hamiltonian, 2-level, N-dim. problem

Parameters

  • q (MATRIX(ndof, 1)) – coordinates of the classical particles, ndof is an arbitrary number of degrees of freedom (e.g. 3N, where N is the number of particles)

  • params (dictionary) –

    model parameters, should contain:

    • params[“Delta1”] ( double ): energy minimum of the lower state [ units: Ha ]

    • params[“Delta2”] ( double ): energy minimum of the upper state [ units: Ha ]

    • params[“omega”] ( list on ndof doubles ): normal modes frequencies

      same for both electronic states [ units: Ha ]

    • params[“d1”] ( list on ndof doubles ): electron-phonon couplings for

      the lower state [ units: Ha/Bohr ]

    • params[“d2”] ( list on ndof doubles ): electron-phonon couplings for

      the upper state [ units: Ha/Bohr ]

    • params[“coup”] ( list on ndof doubles ): electron-phonon couplings [ units: Ha/Bohr ]

    • params[“mass”] ( list on ndof doubles ): masses of the normal modes [ units: amu ]

Returns

obj, with the members:

  • obj.ham_dia ( CMATRIX(2,2) ): diabatic Hamiltonian

  • obj.ovlp_dia ( CMATRIX(2,2) ): overlap of the basis (diabatic) states [ identity ]

  • obj.d1ham_dia ( list of ndof CMATRIX(2,2) objects ):

    derivatives of the diabatic Hamiltonian w.r.t. the nuclear coordinate

  • obj.dc1_dia ( list of ndof CMATRIX(2,2) objects ): derivative coupling in the diabatic basis [ zero ]

Return type

PyObject

Note: the Hamiltonian defined in

Izmaylov, A. F.; Mendive-Tapia, D.; Bearpark, M. J.; Robb, M. A.; Tully, J. C.; Frisch, M. J. JCP, 2011, 135, 234106

uses the mass-transformed coordinates and momenta. In the present formulation, the regular coordinates (not mass-transformed) are used.

libra_py.models.LVC.get_LVC_set1()[source]

Parameters for Fulvene molecule .. rubric:: References

  1. Izmaylov, A. F.; Mendive-Tapia, D.; Bearpark, M. J.; Robb, M. A.;

    Tully, J. C.; Frisch, M. J. JCP, 2011, 135, 234106

  2. Sun, X.; Geva, E. J. Chem. Phys. 2016, 144, 244105 (files)

Parameters

None –

Returns

params, will contain the parameters:

  • params[“omega_DA”] ( double ): donor-acceptor energy gap [ units: Ha ]

    TODO: how is this different from Delta2 - Delta1?

  • params[“Delta1”] ( double ): energy minimum of the lower state [ units: Ha ]

  • params[“Delta2”] ( double ): energy minimum of the upper state [ units: Ha ]

  • params[“Er”] ( double ): reorganization energy [ units: Ha ]

  • params[“omega”] ( list on ndof doubles ): normal modes frequencies

    same for both electronic states [ units: Ha ]

  • params[“d1”] ( list on ndof doubles ): electron-phonon couplings for

    the lower state [ units: Ha/Bohr ]

  • params[“d2”] ( list on ndof doubles ): electron-phonon couplings for

    the upper state [ units: Ha/Bohr ]

  • params[“coup”] ( list on ndof doubles ): electron-phonon couplings [ units: Ha/Bohr ]

Return type

dictionary

libra_py.models.LVC.get_LVC_set1b()[source]

Parameters for Fulvene molecule From the NEFGRL_Fulvene.cpp code

References

  1. Sun, X.; Geva, E. J. Chem. Phys. 2016, 144, 244105 (code!)

Parameters

None –

Returns

params, will contain the parameters:

  • params[“omega_DA”] ( double ): donor-acceptor energy gap [ units: Ha ]

    TODO: how is this different from Delta2 - Delta1?

  • params[“Delta1”] ( double ): energy minimum of the lower state [ units: Ha ]

  • params[“Delta2”] ( double ): energy minimum of the upper state [ units: Ha ]

  • params[“Er”] ( double ): reorganization energy [ units: Ha ]

  • params[“omega”] ( list on ndof doubles ): normal modes frequencies

    same for both electronic states [ units: Ha ]

  • params[“d1”] ( list on ndof doubles ): electron-phonon couplings for

    the lower state [ units: Ha/Bohr ]

  • params[“d2”] ( list on ndof doubles ): electron-phonon couplings for

    the upper state [ units: Ha/Bohr ]

  • params[“coup”] ( list on ndof doubles ): electron-phonon couplings [ units: Ha/Bohr ]

Return type

dictionary

libra_py.models.LVC.get_LVC_set2()[source]

Parameters for 2,6-bis(methylene)adamantyl (BMA) radical cation .. rubric:: References

  1. Izmaylov, A. F.; Mendive-Tapia, D.; Bearpark, M. J.; Robb, M. A.;

    Tully, J. C.; Frisch, M. J. JCP, 2011, 135, 234106

  2. Sun, X.; Geva, E. J. Chem. Phys. 2016, 144, 244105 (files)

Parameters

None –

Returns

params, will contain the parameters:

  • params[“omega_DA”] ( double ): donor-acceptor energy gap [ units: Ha ]

    TODO: how is this different from Delta2 - Delta1?

  • params[“Delta1”] ( double ): energy minimum of the lower state [ units: Ha ]

  • params[“Delta2”] ( double ): energy minimum of the upper state [ units: Ha ]

  • params[“Er”] ( double ): reorganization energy [ units: Ha ]

  • params[“omega”] ( list on ndof doubles ): normal modes frequencies

    same for both electronic states [ units: Ha ]

  • params[“d1”] ( list on ndof doubles ): electron-phonon couplings for

    the lower state [ units: Ha/Bohr ]

  • params[“d2”] ( list on ndof doubles ): electron-phonon couplings for

    the upper state [ units: Ha/Bohr ]

  • params[“coup”] ( list on ndof doubles ): electron-phonon couplings [ units: Ha/Bohr ]

Return type

dictionary

libra_py.models.LVC.get_LVC_set3()[source]

Parameters for 2-methylene-6-isopropylidene-adamantyl (MIA) radical cation .. rubric:: References

  1. Izmaylov, A. F.; Mendive-Tapia, D.; Bearpark, M. J.; Robb, M. A.;

    Tully, J. C.; Frisch, M. J. JCP, 2011, 135, 234106

  2. Sun, X.; Geva, E. J. Chem. Phys. 2016, 144, 244105 (files)

Parameters

None –

Returns

params, will contain the parameters:

  • params[“omega_DA”] ( double ): donor-acceptor energy gap [ units: Ha ]

    TODO: how is this different from Delta2 - Delta1?

  • params[“Delta1”] ( double ): energy minimum of the lower state [ units: Ha ]

  • params[“Delta2”] ( double ): energy minimum of the upper state [ units: Ha ]

  • params[“Er”] ( double ): reorganization energy [ units: Ha ]

  • params[“omega”] ( list on ndof doubles ): normal modes frequencies

    same for both electronic states [ units: Ha ]

  • params[“d1”] ( list on ndof doubles ): electron-phonon couplings for

    the lower state [ units: Ha/Bohr ]

  • params[“d2”] ( list on ndof doubles ): electron-phonon couplings for

    the upper state [ units: Ha/Bohr ]

  • params[“coup”] ( list on ndof doubles ): electron-phonon couplings [ units: Ha/Bohr ]

Return type

dictionary