Keyword

Options:

DAVIDSON | Iterative Davidson diagonalization of the TDDFT matrix. | ||

RS | EISPACK Householder diagonalization of the TDDFT matrix. This is the default. | ||

DSYEV | LAPACK Householder diagonalization of the TDDFT matrix. | ||

D&C | LAPACK divide and conquer diagonalization of the TDDFT matrix. | ||

JACOBI | Jacobi diagonalization of the TDDFT matrix. | ||

TDA | Activation of Tamm-Dancoff approximation. |

Excitation energies and oscillator strengths are calculated using the formulation of Ref. [12,35,248]. If full diagonalization is used,