Software employed in "Orbital-basis Transformations for Hamiltonian simulation in Quantum Chemistry with Trotter formulae"

This repository contains the in-house software, which was used to produce data and figures for the article 'Orbital-basis Transformations for Hamiltonian simulation in Quantum Chemistry with Trotter formulae'. In addition to the required python codes and molecular geometries, the employed in-house branch of the QCMAQUIS softwareused for the construction of spin-orbital basis reduced density matrices and trotterised time evolution matrix product operators, is included.