Publication: Melega et al (2026) - A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point group symmetry

Data related to Melega, L., Nottoli, T., Gauss, J.& Lipparini, F (2026): J. Phys. Chem. A 130, 2097-2111 (2026); Doi:10.1021/acs.jpca.5c08579 (open ac-cess)

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Publication(s)
Publication 1
Title of related publication
A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point group symmetry
Year of related publication
2026
DOI of related publication (not DOI of data resources)
10.1021/acs.jpca.5c08579
Funding DFG Project No. 233630050-TRR146
Subproject Project B5: Multi-resolution methods including quantum chemistry, force fields, and hybrid particle-field schemes
Cooperation partner(s) Johannes Gutenberg University Mainz
Responsible Person's Name (PI) Prof. Dr. Jürgen Gauss
Responsible Person's Email for further data requests gauss@uni-mainz.de
Responsible Person's Affiliation Department of Chemistry, Johannes Gutenberg University Mainz, Germany