A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry.
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| Title: | A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry. |
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| Authors: | Melega L; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, Pisa 56124, Italy., Nottoli T; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, Pisa 56124, Italy., Gauss J; Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, Mainz 55128, Germany., Lipparini F; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, Pisa 56124, Italy. |
| Source: | The journal of physical chemistry. A [J Phys Chem A] 2026 Mar 12; Vol. 130 (10), pp. 2097-2111. Date of Electronic Publication: 2026 Mar 02. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE; PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 1520-5215 |
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| DOI: | 10.1021/acs.jpca.5c08579 |
