Correlation consistent basis sets for the atoms In–Xe

Journal Article · Sat Feb 28 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4908030· OSTI ID:22416161

Mahler, Andrew

In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

• OSTI ID: 22416161
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BOND LENGTHS
CHEMICAL BONDS
COMPARATIVE EVALUATIONS
CONVERGENCE
CORRELATIONS
DISSOCIATION ENERGY
ELECTRONS
HAMILTONIANS
INDIUM
PERFORMANCE
XENON