Electron Density-based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations

Density functional theory calculations with plane-wave basis sets are often used for theoretical investigations of solid materials; nevertheless, analysis techniques for open shell structures are insufficient. In this study, we established an electron density-based estimation scheme for the diradical character (y). The values estimated by the proposed and conventional schemes are consistent. Additionally, the estimated y values are qualitatively the same as the experimentally obtained values, and the values obtained using plane-wave and atom-centred basis sets are equal.

Automated summary

In this study, an electron density-based estimation scheme for the diradical character was established, showing consistency and qualitative agreement in analyzing open shell structures. The values obtained using different basis sets were shown to be equal, indicating the efficacy of the proposed scheme.