Braun, MoritzObodo, Kingsley Onyebuchi2020-04-162020-04-162019Braun, M. & Obodo, K.O. 2019. Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential. European physical journal B, 92(10): #230. [https://doi.org/10.1140/epjb/e2019-100310-6]1434-60281434-6036 (Online)http://hdl.handle.net/10394/34546https://link.springer.com/article/10.1140/epjb/e2019-100310-6https://doi.org/10.1140/epjb/e2019-100310-6Finite element calculations have been performed in Cartesian coordinates using the density functional approach for a number of small molecules. In order to aid convergence of the orbitals and total energies a suitable cusp factor was employed, such that the resulting effective potential is non-singular at all nuclei. The resulting total energies and densities were compared with those obtained using the Gaussian basis set package NWChem [M. Valiev et al., Comput. Phys. Commun. 181, 1477 (2010)] and excellent agreement was foundenComputational methodsArticle