期刊
MOLECULAR PHYSICS
卷 106, 期 16-18, 页码 2107-2143出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970802258591
关键词
electronic-structure theory; basis-set extrapolation; explicit correlation; coupled-cluster theory
资金
- Norwegian Research Council
- CeO Centre for Theoretical and Computational Chemistry [179568/V30]
- Deutsche Forschungsgemeinschaft [KL 721/2-2, TE 644/1-1]
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.
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