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

14 June 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Main Document
Supporting Information
XYZ Coordinates of Structures

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.
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.
The Flatiron Institute is a division of the Simons Foundation.

Keywords

auxiliary field quantum Monte Carlo
electronic structure
transition metal complex
density functional theory
coupled cluster
ionization energy
metallocene
acetylacetonate ligands

Supplementary materials

Title
Description
Actions
Title
Supporting Information Metallocene FINAL
Description
Actions
Title
xyzfile SI final
Description
Actions

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