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\"

Sai Kumar Ramadugu, Fionn D Malone, James J Shepherd & Hayley R Petras
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...
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