Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post- d main group elements Ga–Rn

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density f...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-09, Vol.141 (9), p.094106
Main Authors: Hill, J. Grant, Peterson, Kirk A.
Format: Article
Language:English
Subjects:
Cologne
COMPARATIVE EVALUATIONS
Correlation
Diatomic molecules
Electronics
ELECTRONS
Gallium
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mathematical analysis
MOLECULES
POTENTIALS
Pseudopotentials
Quantum theory
RELATIVISTIC RANGE
Wave functions
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