Supplementary Material: A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
Abstract
This dataset includes all initial geometries (in the Z-matrix format for the geometry optimizations of coronene and hexabenzocoronene; in the xyz format for azobenzene) and optimized geometries (also in the Z-matrix format, for coronene and hexabenzocoronene) in Angstrom used to test our CD-CCSD gradient implementation.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Nonlinear Optical Materials Research
Advanced Physical and Chemical Molecular Interactions
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 9 February 2026
- Language
- EN