Ele­ctronic Structure So­ftware with Gaussian Based Basis-sets

Rationale

Gaussian basis sets are  linear combinations of localized functions used to describe the electronic wavefunction within the Hartee-Fock or Density Functional Theory framework, of molecules and/or finite systems. Such wavefunctions are approximate solutions to the Schrödinger equation to describe molecular or crystalline orbitals. Several types of localized atomic orbitals exist, however, the Gaussian-type orbitals are by far the most commonly employed, as the computation of the integrals of gaussian functions is greatly simplified. This training course aims to provide users with an overview of some computational chemistry tools, namely NWchem, that have the ability to treat large scientific computational chemistry problems efficiently, and in their efficient use in parallel computing resources (multicore and GPUs) from HPC supercomputers, such as OBLIVION.