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 language | English (US) |
|---|---|
| Pages (from-to) | 657-666 |
| Number of pages | 10 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 129 |
| Issue number | 3-5 |
| DOIs | |
| State | Published - 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