화학공학소재연구정보센터
Chemistry Letters, Vol.38, No.6, 528-529, 2009
Extension of Frozen-orbital Analysis to the Tamm-Dancoff Approximation to Time-dependent Density Functional Theory
Frozen-orbital analysis (FZOA), which has been proposed in order to analyze excitations between degenerate orbitals, is extended to the Tamm-Dancoff approximation to time-dependent density functional theory (TDDFT/TDA). FZOA for TDDFT/TDA with BLYP and B3LYP is applied to a CO molecule, and the difference between TDDFT/TDA and configuration interaction singles (CIS) is discussed.