Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

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TitleWhich Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate
Publication TypeJournal Article
Year of Publication2013
AuthorsYang KR, Jalan A, Green WH, Truhlar DG
JournalJournal of Chemical Theory and Computation
Volume9
Pagination418-431