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= Some important issues = == Integral direct TDDFT == Since TDDFT is a capable to study medium to large molecules, so called integral-direct method is preferred in TD-DFT calculation. To apply integral-direct TDDFT, integral-direct SCF should be evoked that fully avoids to store electronic repulsive integrals in disk. Thus, molecules with several tens or even hundred of atoms are possible via TDDFT calcualiton. |
TD-DFT is possible to calculate excited state that has different spin with the reference state. Here, we give some examples for such calculation.
Some important issues
Integral direct TDDFT
Since TDDFT is a capable to study medium to large molecules, so called integral-direct method is preferred in TD-DFT calculation. To apply integral-direct TDDFT, integral-direct SCF should be evoked that fully avoids to store electronic repulsive integrals in disk. Thus, molecules with several tens or even hundred of atoms are possible via TDDFT calcualiton.