General excitations in time-dependent density functional theory.
A general framework within time-dependent density functional theory is presented for the calculation of excitations to states of arbitrary multiplicity in molecular systems with a non-singlet ground state. The proposed approach combines generalized orbital excitation operators designed to generate excited states which have well-defined multiplicities and the noncollinear formulation of density functional theory and it can be straightforwardly implemented in currently existing density functional programs.
Vahtras
Olav
O
Department of Theoretical Chemistry, Royal Institute of Technology, S-106 91 Stockholm, Sweden.
Rinkevicius
Zilvinas
Z