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Title: Application of the explicitly correlated coupled-cluster models CCSD(F12*) and CC3(F12*) to the hyperpolarizability of the Ne atom

Abstract

This work demonstrates the performance of the recently proposed explicitly correlated coupled-cluster method CCSD(F12*) and a new method using explicitly correlated triple excitations, CC3(F12*), in the calculation of the static ESHG hyperpolarizability of the Ne atom.

Authors:
;  [1]
  1. Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany)
Publication Date:
OSTI Identifier:
22390933
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC CLUSTERS; ATOMS; CALCULATION METHODS; CLUSTER MODEL; COUPLING; EXCITATION; NEON; PERFORMANCE; POLARIZABILITY

Citation Formats

Hanauer, Matthias, and Köhn, Andreas. Application of the explicitly correlated coupled-cluster models CCSD(F12*) and CC3(F12*) to the hyperpolarizability of the Ne atom. United States: N. p., 2015. Web. doi:10.1063/1.4906736.
Hanauer, Matthias, & Köhn, Andreas. Application of the explicitly correlated coupled-cluster models CCSD(F12*) and CC3(F12*) to the hyperpolarizability of the Ne atom. United States. doi:10.1063/1.4906736.
Hanauer, Matthias, and Köhn, Andreas. Thu . "Application of the explicitly correlated coupled-cluster models CCSD(F12*) and CC3(F12*) to the hyperpolarizability of the Ne atom". United States. doi:10.1063/1.4906736.
@article{osti_22390933,
title = {Application of the explicitly correlated coupled-cluster models CCSD(F12*) and CC3(F12*) to the hyperpolarizability of the Ne atom},
author = {Hanauer, Matthias and Köhn, Andreas},
abstractNote = {This work demonstrates the performance of the recently proposed explicitly correlated coupled-cluster method CCSD(F12*) and a new method using explicitly correlated triple excitations, CC3(F12*), in the calculation of the static ESHG hyperpolarizability of the Ne atom.},
doi = {10.1063/1.4906736},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1642,
place = {United States},
year = {Thu Jan 22 00:00:00 EST 2015},
month = {Thu Jan 22 00:00:00 EST 2015}
}