Dataset for “Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo”

This data set contains inputs, outputs and integral files used for the initiator full configuration interaction quantum Monte Carlo (i-FCIQMC) and coupled cluster singles and doubles with perturbative triples (CCSD(T)) simulations of lithium hydride (equilibrium and separated), hydrogen fluoride (equilibrium and separated), and the hydrogen fluoride dissociation coordinate. These variously include isolated molecules, full benzene-coordinated molecules, and embedded benzene-coordinated molecules. The quantum monte Carlo simulations were performed using the open-source HANDE-QMC package (http://www.hande.org.uk) and analyzed with HANDE-QMC Python tools contained therein. The projection based embedding calculations were performed with QSoME (https://github.com/Goodpaster/QSoME) with either PySCF (https://sunqm.github.io/pyscf/index.html) or MOLPRO (https://www.molpro.net). All integral files were generated using the cc-pVDZ basis set. Geometries were optimized using Gaussian16 (https://gaussian.com/gaussian16/).