Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties

The paper reports a formulation of analytic energy first derivatives for the coupled-cluster singles and doubles augmented with noniterative triples [CCSD(T)] method with spin–orbit coupling included at the orbital level and an implementation for evaluation of first-order properties. Here, the new d...

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Bibliographic Details
Published in:The Journal of chemical physics 2021-02, Vol.154 (6)
Main Authors: Liu, Junzi, Zheng, Xuechen, Asthana, Ayush, Zhang, Chaoqun, Cheng, Lan
Format: Article
Language:English
Subjects:
Coupled-cluster methods
Electrical properties and parameters
Electronic correlation
MATHEMATICS AND COMPUTING
Molecular properties
Relativistic effects
Spin-orbit interactions
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Summary:The paper reports a formulation of analytic energy first derivatives for the coupled-cluster singles and doubles augmented with noniterative triples [CCSD(T)] method with spin–orbit coupling included at the orbital level and an implementation for evaluation of first-order properties. Here, the new development extends the applicability of relativistic coupled cluster methods for heavy-element chemistry and spectroscopy. Benchmark calculations of first-order properties including dipole moments and electric-field gradients using the corresponding exact two-component property integrals are presented for heavy-element containing molecules to demonstrate the usefulness of the present analytic scheme.
ISSN:0021-9606
1089-7690