Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium

W. A. De Jong, R. J. Harrison, J. A. Nichols, D. A. Dixon

Research output: Contribution to journalArticlepeer-review

73 Scopus citations

Abstract

A complete set of fully-relativistic benchmark results for the bond lengths and vibrational frequencies of uranyl at various levels of correlation treatment are presented. It is shown that the relativistic and correlation effects are of the same magnitude and should be treated on an equal footing. Results of uranyl calculations using various relativistic effective core potentials (RECP) are presented. Appropriate choices for RECPs for use in density functional theory (DFT) calculations in the local density approximation (LDA) and with the gradient-corrected B3LYP exchange-correlation functional are discussed. The conclusion is reached that small-core RECPs need to be used and that the best results as compared to the benchmark values are obtained by using a DFT functional that includes some fraction of Hartree-Fock Exchange.

Original languageEnglish
Pages (from-to)22-26
Number of pages5
JournalTheoretical Chemistry Accounts
Volume107
Issue number1
DOIs
StatePublished - Dec 2001
Externally publishedYes

Keywords

  • Benchmark
  • CCSD(T)
  • RECP
  • Relativistic
  • Uranyl

Fingerprint

Dive into the research topics of 'Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium'. Together they form a unique fingerprint.

Cite this