Roland Lindh, Julia E. Rice, et al.
The Journal of Chemical Physics
We have calculated the second hyperpolarizability γ of neon using the CCSD(T) method. The accuracy of the CCSD(T) approach has been established by explicit comparison with the single, double and triple excitation coupled-cluster (CCSDT) method using extended basis sets that are known to be adequate for the description of γ. Our best estimate for γ0 of 110±3 au is in good agreement with other recent theoretical values and with Shelton's recent experimental estimate of 108±2 au. Comparison of the MP2 and CCSD(T) hyperpolarizability values indicates that MP2 gives a very good description of the electron correlation contribution to γ0. We have combined MP2 frequency-dependent corrections with the CCSD(T) γ0 value to yield γ(-2ω; ω, ω, 0) and γK(-ω; ω, 0, 0). © 1992.
Roland Lindh, Julia E. Rice, et al.
The Journal of Chemical Physics
Lei Zhang, Russell C. Pratt, et al.
Macromolecules
Timothy J. Lee, Stephen C. Racine, et al.
Molecular Physics
Kazuki Fukushima, Julien M. Lecuyer, et al.
ACS National Meeting 2011