Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. I. Formalism and mutual relationship

The Journal of Chemical Physics
Xiangzhu Li, Josef Paldus

Abstract

We describe a fully size-extensive alternative of the reduced multireference (RMR) coupled-cluster (CC) method with singles (S) and doubles (D) that generates a subset of higher-than-pair cluster amplitudes, using linearized CC equations from the full CC chain, projected onto the corresponding higher-than-doubly excited configurations. This approach is referred to as partially linearized (pl) MR CCSD method and characterized by the acronym plMR CCSD. In contrast to a similar CCSDT-1 method [Y. S. Lee et al., J. Chem. Phys. 81, 5906 (1984)] this approach also considers higher than triples (currently up to hexuples), while focusing only on a small subset of such amplitudes, referred to as the primary ones. These amplitudes are selected using similar criteria as in RMR CCSD. An extension considering secondary triples via the standard (T)-type corrections, resulting in the plMR CCSD(T) method, is also considered. The relationship of RMR and plMR CCSD and CCSD(T) approaches is discussed, and their performance and characteristics are the subject of the subsequent Part II of this paper.

References

Jul 23, 2004·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Jul 23, 2004·The Journal of Chemical Physics·Sudip ChattopadhyayUttam Sinha Mahapatra
Nov 20, 2004·The Journal of Chemical Physics·Shih-I Lu
Mar 4, 2005·The Journal of Chemical Physics·Karol Kowalski, Piotr Piecuch
Sep 17, 2005·The Journal of Chemical Physics·Michael Hanrath
May 13, 2006·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Oct 25, 2006·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer
Jun 22, 2007·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Jul 21, 2007·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer

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Citations

Jan 10, 2012·Chemical Reviews·Dmitry I LyakhRodney J Bartlett
Aug 14, 2008·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Aug 24, 2010·The Journal of Chemical Physics·Uttam Sinha Mahapatra, Sudip Chattopadhyay
Dec 3, 2008·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Nov 8, 2019·Journal of Chemical Theory and Computation·Maria-Andreea FilipAlex J W Thom

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Software Mentioned

plMR CCSD
plMR
RMR

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