Computational Chemistry Modelling and Simulations of Finite Systems

Rationale

When molecular and/or finite system calculations are performed, it is commonly employed the use of a localized basis-sets composed of a finite number of atomic orbitals, centered at each atomic nucleus within the system. These atomic orbitals are well described when approximated as linear combinations of Gaussian-type orbitals (GTO). Since it is numerically more feasible to calculate the long-range overlap between atoms and other integrals with Gaussian-basis functions, several quantum chemistry codes have implemented GTOs, which lead to high computational efficiencies when calculating  structural, electronic, optical and vibrational properties, especially for very large systems. This workshop aims to provide the opportunity for students and researchers to share their studies and experiences in several Quantum Chemistry topics where GTO basis sets are commonly employed.