Example input/output files for "Role of spin in the calculation of Hubbard U and Hund’s J parameters from first principles"

This repository contains example input and output ONETEP files for linear response calculations and DFT+U+J calculations on manganese oxide (MnO) and hexahydrated transition metal complexes ([M(H2O)6]n+, for M = Ti to Zn and n = 2 and/or 3). Specifically, the repository contains: mno/ input (*.dat) and output (*.onetep) files for a typical DFT+U+J calculation on MnO, as well as the requisite pseudopotentials (Mn and O) hexaaqua/optimised_structures/ atomic coordinates of hexahydrated transition metals as optimised using the PBE exchange-correlation functional hexaaqua/pseudopotentials/ all pseudopotentials used for the hexahydrated transition metal complexes (Ti to Zn, as well as O and H) hexaaqua/linear_response_calculations/ input/output files from linear response calculations on [Cr(H2O)6]3+ hexaaqua/dft+u_calculations/ input/output files for DFT+U+J calculation on [Zn(H2O)6]2+ and a README file. These calculations are representative of those performed in the associated publication.