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 ab initio 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 the lanthanides. The bonding characteristics of lanthanides in molecular environments are then characterized based on the OQUAOs to quantify the roles of the 4f, 5d, and 6s orbitals.

Relativistic ab initio accurate minimal basis sets for the lanthanides

255th National Meeting (2018)

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