Correlation consistent basis sets for the atoms In–Xe
Journal Article
·
· Journal of Chemical Physics
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
Similar Records
Correlation consistent basis sets for actinides. I. The Th and U atoms
Correlation consistent basis sets for lanthanides: The atoms La–Lu
Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr
Journal Article
·
Sat Feb 21 00:00:00 EST 2015
· Journal of Chemical Physics
·
OSTI ID:22416161
Correlation consistent basis sets for lanthanides: The atoms La–Lu
Journal Article
·
Sun Aug 07 00:00:00 EDT 2016
· Journal of Chemical Physics
·
OSTI ID:22416161
Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr
Journal Article
·
Wed Aug 30 00:00:00 EDT 2017
· Journal of Chemical Physics
·
OSTI ID:22416161