Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.

Abstract

We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation… (More)
DOI: 10.1063/1.4870261