Abstract
Establishing a hierarchy of rapidly converging, systematic approximations of exact electronic wave functions for general polyatomic molecules is the holy grail of electronic structure theory. Explicitly correlated coupled-cluster (CC-R12) methods, which have recently been developed by us up to a high rank and are reviewed in this chapter, form such a hierarchy; the CC-R12 energies converge most rapidly toward the exact solutions of the Schrödinger equations of stable molecules with respect to both the cluster excitation rank and the one-electron basis-set size. The R12 methods in this review are meant to encompass the so-called F12 methods, the term often invoked to distinguish the methods with nonlinear correlation functions (F12) from the linear one (R12).
| Original language | English (US) |
|---|---|
| Title of host publication | Annual Reports in Computational Chemistry |
| Editors | Ralph Wheeler |
| Pages | 131-148 |
| Number of pages | 18 |
| DOIs | |
| State | Published - 2009 |
Publication series
| Name | Annual Reports in Computational Chemistry |
|---|---|
| Volume | 5 |
| ISSN (Print) | 1574-1400 |
Funding
We thank Professor Gregory S. Tschumper for the invitation to contribute this review and a critical reading of this manuscript. T. Shiozaki thanks the Japan Society for the Promotion of Science Research Fellowship for Young Scientist and Professor Kimihiko Hirao for his continuous encouragement. E.F. Valeev thanks the Donors of the American Chemical Society Petroleum Research Fund (Grant No. 46811-G6). E.F. Valeev is a Sloan Research Fellow. S. Hirata thanks US Department of Energy (Grant No. DE-FG02-04ER15621) and the Donors of the American Chemical Society Petroleum Research Fund (Grant No. 48440-AC6).
Keywords
- coupled-cluster methods
- explicit-r correlation
- higher-order excitations
ASJC Scopus subject areas
- General Chemistry
- Computational Mathematics