LOPOSTER : A Cascading Postprocessor for LOBSTER

Journal of Computational Chemistry, vol. 46, pp. e70167

Abstract

The computer program LOPOSTER, available via GitHub, is introduced, capable of postprocessing the LOBSTER code results. LOPOSTER is designed to be particularly effective for analyzing large datasets with over 10,000 interactions and enormously reducing postprocessing time. LOPOSTER pioneers the automated processing of advanced bonding analysis results, including multicenter bonding, molecular-orbital formation energy, and k-dependent COHP, expanding the scope of routine chemical-bonding investigations. In addition, LOPOSTER streamlines the postprocessing workflow by providing comprehensive results in a single execution, minimizing user intervention and potential errors. An example of chemical-bonding analysis on NiNCN is provided, with visualization by LOPOSTER. LOPOSTER offers versatile analysis of interactions in NiNCN, enabling evaluations in real or reciprocal space, and based on atomic or molecular orbitals, catering to different analytic preferences. Various correlations between those interactions and magnetism in NiNCN are also explored. The electron-rich features of an N=C=N π bond have been discussed from various perspectives.

Authors 3

1. Yixu Wang Aachen Chair of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Chair of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry, RWTH Aachen University Aachen Germany

2. Peter C. Müller Aachen Chair of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Chair of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry, RWTH Aachen University Aachen Germany

3. Richard Dronskowski corresponding Aachen Chair of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Chair of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry, RWTH Aachen University Aachen Germany