Dataset for "Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Finite-Temperature Energies for ab Initio Hamiltonians in a Finite Basis Set"

This data set contains inputs, outputs and integral files used for initiator density matrix quantum Monte Carlo (i-DMQMC) simulations of various atoms and molecules with and without the interaction picture. These include the beryllium atom (STO-3G); H2O (STO-3G or STO-6G); and H10 (1.786 a.u. and 2.4 a.u., STO-3G). The H10 integral files are not included since they were from other authors (https://doi.org/10.1021/acs.jctc.8b00569). Full configuration interaction calculations are also included as appropriate. The H2O and beryllium atom integral files are also included and were generated with PySCF (https://sunqm.github.io/pyscf/index.html). The density matrix quantum Monte Carlo and full configuration interaction simulations were performed using the open-source HANDE-QMC package (http://www.hande.org.uk), and analyzed with HANDE-QMC Python tools contained therein.