Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.

ABSTRACT: Quantum chemical calculations are important for elucidating light-capturing mechanisms in photobiological systems. The time-dependent density functional theory (TDDFT) has become a popular methodology because of its balance between accuracy and computational scaling, despite its problems in describing, for example, charge transfer states. As a step toward systematically understanding the performance of TDDFT calculations on biomolecular systems, we study here 17 commonly used density functionals, including seven long-range separated functionals, and compare the obtained results with excitation energies calculated at the approximate second order coupled-cluster theory level (CC2). The benchmarking set includes the first five singlet excited states of 11 chemical analogues of biochromophores

SUBMITTER: Shao Y 

PROVIDER: S-EPMC7391796 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature