ETD

• CASSCF
• Cholesky decomposition
• coupled cluster
• molecular properties
• SCF

The application of rigorous ab initio quantum chemical methods is often impeded due to high computational costs and high memory requirements. In this Thesis, we exploit a numerical technique known as the Cholesky decomposition to speed up quantum chemical computations of the energy and properties of molecular systems. The focus is on deploying efficient computational realizations of two different methods, namely complete active space--self-consistent field (CASSCF) and coupled cluster with singles and doubles (CCSD) with the purpose of extending their domain of applicability.