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
Author:
Affiliation:
1. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA
Funder
U.S. Department of Energy
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/am-pdf/10.1063/5.0038779
Reference127 articles.
1. An Introduction to Coupled Cluster Theory for Computational Chemists
2. Coupled-cluster theory in quantum chemistry
3. Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: Computational considerations and applications
4. Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory
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