How accurate are electronic structure methods for actinoid chemistry?

Boris B. Averkiev, Manjeera Mantina, Rosendo Valero, Ivan Infante, Attila Kovacs, Donald G. Truhlar, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

56 Scopus citations

Abstract

The CASPT2, CCSD, and CCSD(T) levels of wave function theory and seven density functionals were tested against experiment for predicting the ionization potentials and bond dissociation energies of actinoid monoxides and dioxides with their cations. The goal is to guide future work by enabling the choice of an appropriate method when performing calculations on actinoid-containing systems. We found that four density functionals, namely MPW3LYP, B3LYP, M05, and M06, and three levels of wave function theory, namely CASPT2, CCSD, and CCSD(T), give similar mean unsigned errors for actinoid-oxygen bond energies and for ionization potentials of actinoid oxides and their cations.

Original languageEnglish (US)
Pages (from-to)657-666
Number of pages10
JournalTheoretical Chemistry Accounts
Volume129
Issue number3-5
DOIs
StatePublished - Jun 2011

Bibliographical note

Funding Information:
This work was supported by the Director, Office of Basic Energy Sciences, U.S. Department of Energy under Contract No. USDOE/DE-SC002183, by the Air force Office of Scientific Research under grant no. FA9550-08-1-0183, by the National Science Foundation under grant No. CHE09-56776, by 7th Framework Programme of the European Commission (Collaboration Project No. 211690), by the Hungarian Scientific Research Foundation (OTKA No. 75972), and by the University of Minnesota Supercomputing Institute. We would like to thank John K. Gibson, Berkeley National Laboratory, for useful discussion.

Keywords

  • Actinoids
  • CASPT2
  • CASSCF
  • Density functional theory
  • Electronic structure

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