Relativist ab initio accurate minimal basis sets (AAMBS) are computed for the elements Cs – Rn and stored internally in GAMESS. Valence virtual orbitals (VVOs) are formed based on a singular value decomposition (SVD) with respect to the AAMBS for the atoms, providing a basis set independent method for extracting chemically meaningful lowest unoccupied molecular orbitals (LUMOs). Oriented quasi-atomic orbitals are formed for the occupied orbitals together with the VVOs. The OQUAOs are used to provide a description of the bonding characteristics heavy metal complexes.

Relativistic ab initio accurate minimal basis sets for the heavy elements

256th National Meeting (2018)

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