Basis (linear algebra)

Chemistry

Scalar (mathematics)

Geometry

Relativistic quantum chemistry

Physics

Mathematics

Mathematical optimization

Quantum mechanics

Atomic physics

Statistical physics

Density functional theory

Wave function

Hamiltonian (control theory)

Basis function

Basis set

Journal of Computational Chemistry

Segmented all-electron relativistically contracted (SARC) basis sets are presented for the elements 37 Rb-54 Xe, for use with the second-order Douglas-Kroll-Hess approach and the zeroth-order regular approximation. The basis sets have a common set of exponents produced with established heuristic procedures, but have contractions optimized individually for each scalar relativistic Hamiltonian. Their compact size and loose segmented contraction, which is in line with the construction of SARC basis sets for heavier elements, makes them suitable for routine calculations on large systems and when core spectroscopic properties are of interest. The basis sets are of triple-zeta quality and come in singly or doubly polarized versions, which are appropriate for both density functional theory and correlated wave function theory calculations. The quality of the basis sets is assessed against large decontracted reference basis sets for a number of atomic and ionic properties, while their general applicability is demonstrated with selected molecular examples.

<scp>All‐electron</scp> scalar relativistic basis sets for the elements Rb–Xe

All‐electron scalar relativistic basis sets for the elements Rb–Xe