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The Journal of Chemical Physics : The CCSD(T) complete basis set limit for Ne revisited

By Ericka C. Barnes, George A. Petersson, David Feller, and Kirk A. Peterson

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Book Id: WPLBN0002169496
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 21 November 2008

Title: The Journal of Chemical Physics : The CCSD(T) complete basis set limit for Ne revisited  
Author: Ericka C. Barnes, George A. Petersson, David Feller, and Kirk A. Peterson
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Barnes, George A. Petersson, David Feller, And Kirk A. Peterso, E. C. (n.d.). The Journal of Chemical Physics : The CCSD(T) complete basis set limit for Ne revisited. Retrieved from http://gejl.org/


Description
Description: Recent estimates of the CCSD(T)(FC) limit for the neon atom (−128.8690±0.001 and −128.8687±0.0005 hartree) are refined. Re-examination of the basis set convergence of the separate self-consistent field, MP2-αβ, MP2-αα, CCSD–MP2, and (T) components of the valence CCSD(T) energy gives a complete basis set limit of −128.869 236±0.000 02 hartree. This can now be used as an improved benchmark to calibrate more approximate calculations.

 
 



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