A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
Published:Dec 26, 2025 07:51
•1 min read
•ArXiv
Analysis
This article describes a novel computational method for calculating analytic gradients in the Coupled Cluster Singles and Doubles (CCSD) method, a core technique in quantum chemistry. The use of Cholesky decomposition and Abelian point-group symmetry aims to improve computational efficiency. The source being ArXiv suggests this is a pre-print, indicating ongoing research and potential for future peer review and refinement.
Key Takeaways
- •Focuses on improving the efficiency of CCSD calculations.
- •Employs Cholesky decomposition and Abelian point-group symmetry.
- •Published on ArXiv, indicating it's a pre-print.
Reference
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