Excitation long-range corrections

Rohrdanz MA, Martins KM, Herbert JM (2009) A long-range-corrected density functional that performs weU for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. J Chem Phys 130 054112... [Pg.194]

As mentioned above, various correction schemes have been developed up to the present. However, there is room for further improvement in conventional correction schemes. Conventional hybrid functionals give poor excitation energies in TDDFT calculations as mentioned later. Asymptotic and SICs have little (or worse) effect on reproducibilities of molecular chemical properties. Recently, it has been proved that a long-range correction for exchange functionals obviously brings solutions to various... [Pg.531]

Pandey L, Doiron C, Sears IS, Bredas JL (2012) Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics a new pictme emerging from tuned long-range corrected density functionals. Phys Chem Chem Phys 14 14243... [Pg.34]

Rohrdanz MA, Herbert JM (2008) Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory. J Chem Phys 129 034107... [Pg.68]

Long-range corrected functionals, for example, CAM-B3LYP, (oB97X. These were developed for electron excitation processes where energies are often better. The structural performance of these functionals is similar to or better than hybrid functionals. [Pg.47]

M. Chiba, T. Tsuneda, and K. Hirao,/. Ghem. Phys., 124, 144106 1-11 (2006). Excited State Geometry Optimizations by Analytical Energy Gradient of Long-Range Corrected Time-Dependent Density Functional Theory. [Pg.514]

M. A. Rohrdanz and J. M. Herbert,/. Ghem. Phys., 129, 034107 1-9 (2008). Simultaneous Benchmarking of Ground- and Excited-State Properties with Long-Range-Corrected Density... [Pg.514]