The Ground State Electronic Energy of Benzene

• DOI: 10.1021/acs.jpclett.0c02621
• Publication Date: 2020-10-06T22:27:25Z
• Authors: Janus J. Eriksen; Tyler A. Anderson; J. Emiliano Deustua; Khaldoon Ghanem; Diptarka Hait; Mark R. Hoffmann; Seunghoon Lee; Daniel S. Levine; Ilias Magoulas; Jun Shen; Norm M. Tubman; K. Birgitta Whaley; Enhua Xu; Yuan Yao; Ning Zhang; Ali Alavi; Garnet Kin-Lic Chan; Martin Head-Gordon; Wenjian Liu; Piotr Piecuch; Sandeep Sharma; Seiichiro L. Ten-no; C. J. Umrigar; Jürgen Gauss
• Keywords: Chemical Physics (physics.chem-ph); 34 Chemical Sciences; physics.chem-ph; 500; FOS: Physical sciences; Molecular and Optical Physics; 530; Atomic; Physical Chemistry; 01 natural sciences; 0104 chemical sciences; Physical sciences; Affordable and Clean Energy; Chemical sciences; 5102 Atomic, Molecular and Optical Physics; Physics - Chemical Physics; Physical Sciences; Chemical Sciences; 0103 physical sciences; 3406 Physical Chemistry; 51 Physical Sciences

We report on the findings of a blind challenge devoted to determining frozen-core, full configuration interaction (FCI) ground-state energy benzene molecule in standard correlation-consistent basis set double-ζ quality. As broad international endeavor, our suite wave function-based correlation methods collectively represents diverse view high-accuracy repertoire offered by modern electronic structure theory. In assessment, evaluated high-level are all found qualitatively agree final energy, with most yielding an estimate FCI value around −863 mEH. However, we find root-mean-square deviation energies from studied be considerable (1.3 mEH), which light acclaimed performance each for smaller molecular systems clearly displays challenges faced extending reliable, near-exact larger systems. While discrepancies exposed study thus emphasize fact that current state-of-the-art approaches leave room improvement, still expect present assessment provide valuable community resource benchmark and calibration purposes going forward.