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Molecular fragment or embedding methods are powerful techniques forovercoming scalability limitations in electronic structure theory by dividinglarge molecular systems into individual units that are small enough to betreated using standard techniques. Our group has developed a linear-scalingcoupled-cluster based fragment effective field method, molecular clusterperturbation theory (MCPT), that provides a systematically improvabledescription of the electronic wavefunction and is scalable to thousands ofatoms using the Aces4 massively parallel software package. We will present asystematic computational benchmarking study of small organic molecule solvationfree energies obtained from MCPT using various perturbation corrections usingexperimental and large-scale ab initio reference values. We will also presentrecent work on the relative crystal lattice polymorph energies of severalmolecular crystals where the roles of many-body dispersion and intermol ecularelectron exchange will be investigated. The molecular solvent and crystalsystems presented here are carefully chosen so as to provide a robust test setfor the fragment electronic structure community.

Computing solvated excited states using fragment-effective-field  coupled-cluster perturbation theory with application to the electronic  spectra of nucleobases in water