Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/7776
Title: Application of renormalized coupled-cluster methods to potential function of water
Authors: Piecuch, Piotr 
Wloch, Marta 
Varandas, António J. C. 
Issue Date: 2008
Citation: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 120:1 (2008) 59-78
Abstract: Abstract The goal of this paper is to examine the performance of the conventional and renormalized single-reference coupled-cluster (CC) methods in calculations of the potential energy surface of the water molecule. A comparison with the results of the internally contracted multi-reference configuration interaction calculations including the quasi-degenerate Davidson correction (MRCI(Q)) and the spectroscopically accurate potential energy surface of water resulting from the use of the energy switching (ES) approach indicates that the relatively inexpensive completely renormalized (CR) CC methods with singles (S), doubles (D), and a non-iterative treatment of triples (T) or triples and quadruples (TQ), such as CR-CCSD(T), CR-CCSD(TQ), and the recently developed rigorously size extensive extension of CR-CCSD(T), termed CR-CC(2,3), provide substantial improvements in the results of conventional CCSD(T) and CCSD(TQ) calculations at larger internuclear separations. It is shown that the CR-CC(2,3) results corrected for the effect of quadruply excited clusters through the CR-CC(2,3)+Q approach can compete with the highly accurate MRCI(Q) data. The excellent agreement between the CR-CC(2,3)+Q and MRCI(Q) results suggests ways of improving the global potential energy surface of water resulting from the use of the ES approach in the regions of intermediate bond stretches and intermediate energies connecting the region of the global minimum with the asymptotic regions.
URI: http://hdl.handle.net/10316/7776
DOI: 10.1007/s00214-007-0297-3
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
obra.pdf344.12 kBAdobe PDFView/Open
Show full item record

SCOPUSTM   
Citations

25
checked on Feb 18, 2020

WEB OF SCIENCETM
Citations 5

34
checked on Jun 2, 2021

Page view(s)

169
checked on Jun 10, 2021

Download(s) 20

631
checked on Jun 10, 2021

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.