Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Abstract

Main Document<div>Supporting Information</div><div>XYZ Coordinates of Structures</div><div><br></div><div><div> An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.</div><div>This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. In particular, we used San Diego Computing Center's Comet resources under grant number TG-CHE190007 and allocation ID COL151.</div><div>The Flatiron Institute is a division of the Simons Foundation.</div></div>

Magnetically induced ring currents in metallocenothiaporphyrins

“…The ground states of the metallocenothiaporphyrins have largely the same spin state as the corresponding metallocenes. [56][57][58] See Table S3 of the ESI. The wave functions of the studied molecules are expected to be dominated by a single Slater determinant as for the metallocenes.…”