Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/2087
Title: Effects of partial triple excitations in atomic coupled cluster calculations
Authors: Sur, C
Chaudhuri, R. K
Keywords: coupled cluster calculations
Issue Date: Jul-2007
Publisher: Elsevier B.V.
Citation: Chemical Physics Letters, Vol. 442, No. 1 - 3, pp. 150 - 156
Abstract: In this Letter, we study the effects of higher body excitations in the relativistic CC calculations for atoms and ions with one valence electron using Fock-space CCSD, CCSD(T) and its unitary variants. The present study demonstrates that CCSD(T) estimates the ionization potentials (IPs) and the valence electron removal energies quite accurately for alkali atoms and singly ionized alkaline earth ions, but yields unphysical energy levels for atoms and/or ions with partially filled sub-shell like C II. We further demonstrate that the higher body excitation effects can be incorporated more effectively through the unitary coupled cluster theory (UCC) compared to the CCSD(T) method.
URI: http://hdl.handle.net/2248/2087
???metadata.dc.relation.uri???: http://arxiv.org/abs/0707.3585
http://linkinghub.elsevier.com/retrieve/pii/S0009261407006392
Appears in Collections:IIAP Publications

Files in This Item:
File Description SizeFormat 
Effects of partial triple excitations in atomic coupled cluster calculationsOpen Access245.11 kBAdobe PDFView/Open
Effects of partial triple excitations in atomic Restricted Access183.93 kBAdobe PDFView/Open    Request a copy


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