Time dependent density functional theory with DMol3.

ABSTRACT

Time dependent density function theory (TDDFT) has been implemented in the program DMol(3), a local atomic orbital implementation of DFT. Scaling and computation times for typical TDDFT calculations are comparable to DFT-SCF calculations. The implementation is fully parallel. Three applications are presented to show what quantitative and qualitative effects can be predicted by the present implementation. These include atomic multiplets of Ti(4+), UV-vis spectra of aromatic organic molecules, and a mapping versus the reaction coordinate of the excited state potential energy surfaces of the nitroprusside ion (Fe(CN)(5)NO)(-2).