期刊
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
卷 37, 期 18, 页码 3753-3763出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-4075/37/18/015
关键词
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The computation of first-order relativistic corrections to electrical response properties has been implemented into the Dalton program at the level of closed-shell coupled-cluster theory, within the framework of the direct perturbation theory (DPT) of relativistic effects. Calculations of the first-order relativistic DPT corrections to the static and frequency-dependent dipole polarizability (alpha) and second dipole hyperpolarizability (gamma) of the Ne atom illustrate possible applications of the new code.
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