Eigenvalue self-consistent GW quasiparticle energies for 22K molecules in the QM8 dataset, water monomers and dimers, and aqueous acetone

This dataset consists of three subsets: (i) the QM8 dataset [Sci. Data 1, 140022 (2014)], (ii) selected water monomers and dimers from the H20-13 dataset [Phys. Rev. B 88, 054104 (2013)], and (iii) selected conformations of water-solvated acetone extracted from a classical Molecular Dynamics trajectory. <br><b>QM8_GW.zip</b>:<br>This contains full output of eigenvalue self-consistent <i>GW</i> calculations on the molecules in the QM8 dataset performed with the VOTCA-XTP package (www.votca.org). Ground state DFT is performed with the PBE0 hybrid functional, all steps use the def2-tzvp basis, and the frequency-dependence of the self-energy in the <i>GW</i> step is evaluated using a fully analytical approach. <br><b>QM8_GDMA.zip:</b><br>For a selected subset of molecules and quasiparticle levels, orbital partial charges have been determined using Gaussian Distributed Multipole Analysis. This part contains the output in GDMA's native format (https://gitlab.com/anthonyjs/gdma).<br><b>QM8_Mulliken.zip:</b>Same as QM8_GDMA.zip, based on Mulliken populations instead.<br><b>H2O_monomers_GW.zip / H2O_dimers_GW.zip:</b><br>Same as QM8_GW.zip, just for water monomers and dimers from the H2O-13 dataset.<br><b>H2O_monomers_GDMA.zip / H2O_dimers_GDMA.zip:</b><br>Same as QM8_GDMA.zip, just for water monomers and dimers from the H2O-13 dataset.<br><br><b>acetone_GW.zip:</b><br>Same as QM8_GW.zip, for acetone + 10 closest H2O molecules taken from a classical MD trajectory. Frequency-dependence of the self-energy in the <i>GW</i> steps treated with a Plasmon-Pole Model.<br><b>acetone_Mulliken.zip:</b>Same as QM8_Mulliken.zip.