Comparison of finite element density functional with NWChem results for 18 molecules

Abstract Making use of the code presented in previous work by Braun et al. (Eur Phys J B 92:230, 2019), finite element density functional calculations have been performed Cartesian coordinates using approach for 18 mostly organic molecules, which are acetic acid, ammonia, benzene, butane, carbon-dioxide, ethane, ethanol, fluorine gas, iso-butane, methane, methanol, nitrogen pentane, propane, urea, and water. The resulting total energies densities were compared with those obtained Gaussian basis set package NWChem (Valiev Comput Commun 181:1477, 2010) a number sets. We found very good agreement considered molecules two different approaches. This further highlights success usefulness approach.