View in EDS

A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry.

Saved in:
Bibliographic Details
Title: A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry.
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
FullText Text:
  Availability: 0
Header DbId: mdl
DbLabel: MEDLINE Ultimate
An: 41770624
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AU" term="%22Melega+L%22">Melega L</searchLink>; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, Pisa 56124, Italy.<br /><searchLink fieldCode="AU" term="%22Nottoli+T%22">Nottoli T</searchLink>; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, Pisa 56124, Italy.<br /><searchLink fieldCode="AU" term="%22Gauss+J%22">Gauss J</searchLink>; Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, Mainz 55128, Germany.<br /><searchLink fieldCode="AU" term="%22Lipparini+F%22">Lipparini F</searchLink>; Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, Pisa 56124, Italy.
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%229890903%22">The journal of physical chemistry. A</searchLink> [J Phys Chem A] 2026 Mar 12; Vol. 130 (10), pp. 2097-2111. <i>Date of Electronic Publication: </i>2026 Mar 02.
– Name: TypePub
  Label: Publication Type
  Group: TypPub
  Data: Journal Article
– Name: TitleSource
  Label: Journal Info
  Group: Src
  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9890903 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1520-5215 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210895639%22">10895639 </searchLink><i>NLM ISO Abbreviation: </i>J Phys Chem A <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=41770624
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/acs.jpca.5c08579
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        StartPage: 2097
    Titles:
      – TitleFull: A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Melega L
      – PersonEntity:
          Name:
            NameFull: Nottoli T
      – PersonEntity:
          Name:
            NameFull: Gauss J
      – PersonEntity:
          Name:
            NameFull: Lipparini F
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 12
              M: 03
              Text: 2026 Mar 12
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-electronic
              Value: 1520-5215
          Numbering:
            – Type: volume
              Value: 130
            – Type: issue
              Value: 10
          Titles:
            – TitleFull: The journal of physical chemistry. A
              Type: main
ResultId 1