ECCE/CITATION.cff at main · FriendsofECCE/ECCE · GitHub

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cff-version: 1.2.0
message: "If you use ECCE, please cite it as below."
type: software
title: "ECCE: Extensible Computational Chemistry Environment"
abstract: >-
  A graphical environment for computational chemistry: build molecules,
  set up calculations for NWChem, Gaussian, ORCA, MOPAC and a built-in
  Hartree-Fock/DFT engine, run them on a workstation or a cluster, keep
  them in a managed store, and view the results. Originally developed at
  Pacific Northwest National Laboratory.
authors:
  - given-names: C. André
    family-names: Ohlin
    affiliation: Umeå University
  - given-names: Matthew
    family-names: Asplund
    affiliation: Brigham Young University
version: 9.3.3
date-released: 2026-10-23
doi: 10.5281/zenodo.23281771
license: ECL-2.0
repository-code: "https://github.com/FriendsofECCE/ECCE"
url: "https://github.com/FriendsofECCE/ECCE"
keywords:
  - computational chemistry
  - quantum chemistry
  - graphical user interface
  - molecular modelling
references:
  - type: software
    title: "Extensible Computational Chemistry Environment"
    authors:
      - name: "Pacific Northwest National Laboratory"
    year: 2012
    doi: 10.11578/dc.20171025.1329
  - type: conference-paper
    title: "The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry"
    authors:
      - family-names: Black
        given-names: Gary
      - family-names: Schuchardt
        given-names: Karen
      - family-names: Gracio
        given-names: Debbie
      - family-names: Palmer
        given-names: Bruce
    collection-title: "Computational Science - ICCS 2003"
    series: "Lecture Notes in Computer Science"
    start: 122
    end: 131
    year: 2003
    doi: 10.1007/3-540-44864-0_13
  - type: article
    title: "Ecce—a problem-solving environment's evolution toward Grid services and a Web architecture"
    authors:
      - family-names: Schuchardt
        given-names: Karen
      - family-names: Didier
        given-names: Brett
      - family-names: Black
        given-names: Gary
    journal: "Concurrency and Computation: Practice and Experience"
    volume: 14
    issue: "13-15"
    start: 1221
    end: 1239
    year: 2002
    doi: 10.1002/cpe.673