Recent Progress in Coupled Cluster Methods. Theorey and Applications

0346314 - ÚFCH JH 2011 RIV NL eng M - Monography Chapter
Paldus, J. - Pittner, Jiří - Čársky, Petr
Multireference Coupled-Cluster Methods: Recent Developments.
Recent Progress in Coupled Cluster Methods. Theorey and Applications. 1. Dordrecht: Springer, 2010 - (Čársky, P.; Paldus, J.; Pittner, J.), s. 455-489. Challenges and Advances in Comput. Chem. Phys., 11. ISBN 978-90-481-2884-6
R&D Projects: GA ČR GA203/07/0070
Institutional research plan: CEZ:AV0Z40400503
Keywords : Hilbert space * multireference coupled cluster * Brillouin-Wigner coupled cluster
Subject RIV: CF - Physical ; Theoretical Chemistry

The objective of this paper is to provide an overview of various multi-reference (MR)coupled-cluster (CC) approaches, particularly those relating to our own research. Although MR CC methods have been around for almost three decades and much work has been expended on their develoment and implementation, no general purpose codes are presently available. In view of the complexity, inherent difficulties, and computational demands of both genuine valence and state universal (VU and SU) MR CC methods, attention has been directed towards the state selective os rtate specific (SS) approaches that focus on one stateat a time. These methods are based on either the genuine MR CC formalism or on a single-reference (SR) CC Ansatz, in which higher-than-pair clusters are accounted for by relying on basic ideas of general MR approaches.
Permanent Link: http://hdl.handle.net/11104/0187381