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

Journal Article · Thu Jan 22 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4906736· OSTI ID:22390933

Hanauer, Matthias; Köhn, Andreas ^[1]

---

1. Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany)

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.

• OSTI ID: 22390933
• Journal Information: AIP Conference Proceedings, Vol. 1642, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC CLUSTERS
ATOMS
CALCULATION METHODS
CLUSTER MODEL
COUPLING
EXCITATION
NEON
PERFORMANCE
POLARIZABILITY