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

Abstract

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