Today, coupled-cluster theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules. Though it was originally proposed for problems in physics, it has seen its greatest development in chemistry, enabling an extensive ...
In subject area: Chemistry Coupled-cluster (CC) theory represents the reference method for the electronic structure theory of molecules lying in between smallest and largest systems. From: Advances in Quantum Chemistry, 2012 About this pageSet alert On this page Definition Chapters and Articles Relate...
An Overview of Coupled Cluster Theory and Its Applications in Physics Theor. Chim. Acta (1991) H. Koch et al. Coupled Cluster Response Functions J. Chem. Phys. (1990) J. Paldus et al. A Critical Assessment of Coupled Cluster Method in Quantum Chemistry Adv. Chem. Phys. (1999) T.D....
Coupled-cluster theory has revolutionized quantum chemistry. It has provided the framework to effectively solve the problem of electron correlation, the main focus of the field for over 60 years. This has enabled ab initio quantum chemistry to provide predictive quality results for most quantities of...
Since I was asked by a moderator in the comments to post a Q/A style explanation of how "standard" coupled cluster can be considered variational in the full correlation limit, I have created this:Knowing that CI is variational for any basis set, why is coupled-cluster variational in the ...
quantum mechanics (QM) to create a new paradigm for chemistry research3,4. At great computational expense, these methods can provide accurate chemical properties (e.g., energies, forces, structures, reactivity, etc.) for a wide range of molecular systems. Coupled-cluster theory systematically ...
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry. - CrawfordGroup/pycc
The hypothesis of cluster-coupled growth is summarized in the schematics in Fig.5c, d. The top schematic of Fig.5cillustrates the classical theory used to explain asymmetric crystallization kinetics. The bottom schematic of Fig.5cillustrates our modification to the growth part of the classical theor...
P Piecuch,R Tobo?A,J Paldus - 《International Journal of Quantum Chemistry》 被引量: 71发表: 1995年 Approximate account of connected triply and quadruply excited clusters in single reference coupled cluster theory via cluster analysis of projected unrestr... Approximate account of connected triply...
, Theory and applications of computational chemistry: The first forty years (pp. 1191–1221). Amsterdam/Boston: Elsevier.R. J. Bartlett, How and why coupled-cluster theory became the pre-eminent method in an ab initio quantum chemistry, In Theory and Applications of Computational Chemistry. The...