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Quantitative quantum chemistry.
- Source :
-
Molecular Physics . 8/10/2008, Vol. 106 Issue 16-18, p2107-2143. 37p. 3 Charts, 5 Graphs. - Publication Year :
- 2008
-
Abstract
- We review the current status of quantum chemistry as a predictive tool of chemistry and molecular physics, capable of providing highly accurate, quantitative data about molecular systems. We begin by reviewing wave-function based electronic-structure theory, emphasizing the N-electron hierarchy of coupled-cluster theory and the one-electron hierarchy of correlation-consistent basis sets. Following a discussion of the slow basis-set convergence of dynamical correlation and basis-set extrapolations, we consider the methods of explicit correlation, from the early work of Hylleraas in the 1920s to the latest developments in such methods, capable of yielding high-accuracy results in medium-sized basis sets. Next, we consider the small corrections to the electronic energy (high-order virtual excitations, vibrational, relativistic, and diagonal Born-Oppenheimer corrections) needed for high accuracy and conclude with a review of the composite methods and computational protocols of electronic-structure theory. [ABSTRACT FROM AUTHOR]
- Subjects :
- *QUANTUM chemistry
*MOLECULAR orbitals
*APPROXIMATION theory
*ELECTRONS
*MOLECULES
Subjects
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 106
- Issue :
- 16-18
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 35175463
- Full Text :
- https://doi.org/10.1080/00268970802258591