Excitation Energies and Oscillator Strengths

Lead reference

S.J.A van Gisbergen, J.G. Snijders, and E.J. Baerends, Comput. Phys. Commun. 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, J. Am. Chem. Soc. 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, J. Chem. Phys. 121, 12191 (2004)

F. Wang and T. Ziegler, J. Chem. Phys. 122, 74109 (2005)

Core excitations

M. Stener, G. Fronzoni, and M. de Simone, Chem. Phys. Lett. 373, 115 (2003)

Excitations including spin-orbit coupling

F. Wang, T. Ziegler, E. van Lenthe, S.J.A. vand Gisbergen, and E.J. Baerends, J. of Chem. Phys. 122, 204103 (2005)