High Precision Quantum Chemistry

Here we present a quantum chemical calculation of a 72 paired electron and 6 nuclei molecule with the high precision spectral element method. Our research has recently made possible the use of physical space (grid based) computational methods for quantum chemistry calculation. The work has made possible highly accurate solutions of the Kohn-Sham equations of density functional theory for a many electron polyatomic wave function. The use of grid based methods, such as finite elements and spectral elements, offers tractable solutions to large scale molecular calculation and affords an opportunity to carry many advances in modern computational mathematics, from various fields of computational physics, over to quantum chemistry. The ability to calculate accurate wave functions in a truly all electron framework offers new opportunites for advanced material property prediction. Here a stability study of the dimer ArF2 molecule is made and two of the LDA molecular orbitals are shown.