PMID- 18412434
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20080619
LR  - 20080416
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 128
IP  - 14
DP  - 2008 Apr 14
TI  - Partially linearized, fully size-extensive, and reduced multireference 
      coupled-cluster methods. I. Formalism and mutual relationship.
PG  - 144118
LID - 10.1063/1.2868758 [doi]
AB  - 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.
FAU - Li, Xiangzhu
AU  - Li X
AD  - Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario N2L 
      3G1, Canada. xli@scienide.uwaterloo.ca
FAU - Paldus, Josef
AU  - Paldus J
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2008/04/17 09:00
MHDA- 2008/04/17 09:01
CRDT- 2008/04/17 09:00
PHST- 2008/04/17 09:00 [pubmed]
PHST- 2008/04/17 09:01 [medline]
PHST- 2008/04/17 09:00 [entrez]
AID - 10.1063/1.2868758 [doi]
PST - ppublish
SO  - J Chem Phys. 2008 Apr 14;128(14):144118. doi: 10.1063/1.2868758.