Speaker
Prof.
Moritz Braun
(University of South Africa)
Description
Finite 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 and excellent agreement was found.
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
N/A
Apply to be<br> considered for a student <br> award (Yes / No)?
N/A
Primary author
Prof.
Moritz Braun
(University of South Africa)
Co-author
Mr
Kingsley Obodo
(University of Pretoria, South Africa)
