Valence virtual orbitals (VVOs) are a quantitative and basis set independent method for extracting chemically meaningful lowest unoccupied molecular orbitals (LUMOs). The VVOs are formed based on a singular value decomposition (SVD) with respect to pre-computed and internally stored <i>ab initio</i> accurate minimal basis sets (AAMBS) for the atoms. The occupied molecular orbitals and VVOs together form a minimal basis set that can be transformed into orthogonal oriented quasi-atomic orbitals (OQUAOs) that provide a quantitative description of the bonding in a molecular environment. In the present work, full valence relativistic AAMBS are developed for all elements up to radon. The bonding characteristics of heavy elements in molecular environments are then characterized based on the OQUAOs.

Relativistic <i>ab initio</i> accurate minimal basis sets: Quantitative LUMOs and oriented quasi-atomic orbitals for the heavy elements

255th National Meeting (2018)

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Relativistic ab initio accurate minimal basis sets: Quantitative LUMOs and oriented quasi-atomic orbitals for the heavy elements