List of abbreviations¶
| CI: | configuration interaction (theory) |
| CC: | coupled cluster (theory) |
| CCS: | CC with only single excitations (model) |
| CCSD: | CC with singles and doubles (model) |
| CCSD(T): | CCSD and perturbative triples (model) |
| CCSDT: | CCSD and full triples (model) |
| CCSDTQ: | CCSDT and full quadruples (model) |
| DFT: | density functional theory |
| EOM-CC: | equation of motion CC (theory) |
| FCI: | full CI (model) |
| HF: | Hartree–Fock (theory) |
| MO: | molecular orbital |
| MP: | Møller–Plesset (perturbation theory) |
References¶
This notes are based on the following literature. The original lecture was part of Ref. [Roethlisberger2018]. A very nice (and more complete) introduction to CC theory is given in Ref. [Jensen2007] without relying on the second-quantization formalism.
However, to go a bit further in the CC equations the second-quantization formalism cannot be avoided. Two different schools exist to deal with this formalism. The normal-ordering and diagrammatic representation nicely introduced in [Crawford2007] and the commutator based formalism developed in [Helgaker2000].
| [Roethlisberger2018] | U. Röthlisberger, (2018) Introduction to Electronic Structure Methods. Lecture notes, Chapter 7, page 75. |
| [Jensen2007] | F. Jensen, (2007). Introduction to Computational Chemistry (Second Edition). Chichester, UK: John Wiley & Sons, Ltd. , Section 4.9, page 169. ISBN: 978-0-470-01187-4 |
| [Crawford2007] | D. T. Crawford, and H. F. Schaefer III, (2007). An Introduction to Coupled Cluster Theory for Computational Chemists. Reviews in Computational Chemistry, pages 33-136. https://doi.org/10.1002/9780470125915.ch2 |
| [Helgaker2000] | T. Helgaker, P. Jørgensen, and J. Olsen, (2000). Molecular Electronic-Structure Theory (First Edition). Chichester, UK: John Wiley & Sons, Ltd., Chapters 4,5,13. http://doi.org/10.1002/9781119019572 |
Contact¶
- Pablo Baudin
- Scientific collaborator at LCBC EPFL.
- pablo.baudin@epfl.ch