Basis Set Convergence in Molecular Calculations

In order to compare the basis set convergence characteristics of the U atom in comparison to the well-known behavior of lighter systems, a number of molecular HF and CCSD(T) calculations were carried out with the new cc-pVnZ-PP and cc-pwCVnZ-PP basis sets forU. 

P gratefully acknowledges support from the Department of Energy, Basic Energy Sciences, Heavy Element program (DE-FG02-12ER16329). 

Zoila Barandiardn and Luis Seijo Department of Chemistry, Autonomous University of Madrid 

The basic element of a large number of solid-state optical devices of technological interest is an imperfect crystal that incorporates a lanthanide ion as a substitutional impurity. Lanthanide-activated solid-state lasers, scintillators, and lamps reflect the ability of the lanthanide ions to absorb, transfer, exchange, and emit light under the influence of the host crystal, which deforms and multiplies the lanthanide s atomic electronic states in various ways and extents, until local electronic states arise in the imperfect crystal, which are rooted in the lanthanide and capable of administering a variety of energy-related processes. 

Computational Methods in Lanthanide and Actinide Chemistry, First Edition. Edited by Michael Dolg. 2015 John Wiley Sons, Ltd. PubUshed 2015 by John Wiley Sons, Ltd. 

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