A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry
Abstract
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group symmetry. This approach is particularly effective for medium-sized and large symmetric molecular systems. The CD of two-electron integrals is performed by using a symmetry-adapted two-step algorithm, while the derivatives of the Cholesky vectors are computed with respect to symmetry-adapted nuclear displacements and contracted on-the-fly with the CCSD density matrices. Geometry optimizations of symmetric systems with several hundreds of basis functions have been carried out to assess the efficiency of our implementation and quantify the computational gain provided by the exploitation of point-group symmetry.
Fields of Study & Subjects
Quantum Mechanics and Non-Hermitian Physics
Advanced Chemical Physics Studies
Advanced Electron Microscopy Techniques and Applications
Publication details
- Journal / source
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Volume
- 130
- Issue
- 10
- Pages
- 2097–2111
- Publication date
- 2 March 2026
- Language
- EN