Benchmark Computations of Nearly Degenerate Singlet and Triplet states of N-heterocyclic Chromophores : II. Density-based Methods

Shamik Chanda, Subhasish Saha, Sangita Sen

In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S${}_1$ and T${}_1$ states of a few N-heterocyclic fused ring molecules (po…