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Excitation Energies and Oscillator Strengths

Lead reference

S.J.A. van Gisbergen, J.G. Snijders and E.J. Baerends, Implementation of time-dependent density functional response equations . Computer Physics Communications 118, 119 (1999)

Suggested (when ZORA relativistic results are used)

A. Rosa, E.J. Baerends, S.J.A. van Gisbergen, E. van Lenthe, J.A. Groeneveld and J. G. Snijders, Article Electronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach. Journal of the American Chemical Society 121, 10356 (1999)

Open Shell ground state

F. Wang and T. Ziegler, Mol. Phys.102, 2585 (2004)

Spin-flip transitions

F. Wang and T. Ziegler, Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential. Journal of Chemical Physics 121, 12191 (2004)

F. Wang and T. Ziegler, The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies. Journal of Chemical Physics 122, 74109 (2005)

Core excitations

M. Stener, G. Fronzoni and M. de Simone, Time dependent density functional theory of core electrons excitations. Chemical Physics Letters 373, 115 (2003)

Excitations including spin-orbit coupling

F. Wang, T. Ziegler, E. van Lenthe, S.J.A. vand Gisbergen and E.J. Baerends, The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry. Journal of Chemical Physics 122, 204103 (2005)

Perturbative approach to include spin-orbit coupling

F. Wang and T. Ziegler, A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect, Journal of Chemical Physics 123, 154102 (2005)

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