<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-04975163</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-18T05:52:09+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics</title>
            <author role="aut">
              <persName>
                <forename type="first">Rafael</forename>
                <surname>Souza Mattos</surname>
              </persName>
              <idno type="idhal" notation="numeric">1334677</idno>
              <idno type="halauthorid" notation="string">2544290-1334677</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-0215-7100</idno>
              <affiliation ref="#struct-258556"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Saikat</forename>
                <surname>Mukherjee</surname>
              </persName>
              <idno type="idhal" notation="numeric">824243</idno>
              <idno type="halauthorid" notation="string">2195611-824243</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-0025-4735</idno>
              <affiliation ref="#struct-258556"/>
              <affiliation ref="#struct-489854"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Mario</forename>
                <surname>Barbatti</surname>
              </persName>
              <email type="md5">882a50c56277060c711e250878696ba8</email>
              <email type="domain">univ-amu.fr</email>
              <idno type="idhal" notation="string">mario-barbatti</idno>
              <idno type="idhal" notation="numeric">178937</idno>
              <idno type="halauthorid" notation="string">32600-178937</idno>
              <idno type="ORCID">https://orcid.org/0000-0001-9336-6607</idno>
              <idno type="IDREF">https://www.idref.fr/183567315</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/F-5647-2014</idno>
              <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=2XyWlWcAAAAJ</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/F-5647-2014</idno>
              <affiliation ref="#struct-258556"/>
              <affiliation ref="#struct-56663"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Mario</forename>
                <surname>BARBATTI</surname>
              </persName>
              <email type="md5">882a50c56277060c711e250878696ba8</email>
              <email type="domain">univ-amu.fr</email>
            </editor>
            <funder ref="#projeurop-712953"/>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2025-03-04 07:49:21</date>
              <date type="whenModified">2025-04-10 09:40:48</date>
              <date type="whenReleased">2025-03-04 08:16:11</date>
              <date type="whenProduced">2025-03-02</date>
              <date type="whenEndEmbargoed">2025-03-04</date>
              <ref type="file" target="https://hal.science/hal-04975163v1/document">
                <date notBefore="2025-03-04"/>
              </ref>
              <ref type="file" subtype="publisherPaid" n="1" target="https://hal.science/hal-04975163v1/file/souza-mattos-et-al-2025-legion-a-platform-for-gaussian-wavepacket-nonadiabatic-dynamics.pdf" id="file-4975163-4312689">
                <date notBefore="2025-03-04"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="682643">
                <persName>
                  <forename>Mario</forename>
                  <surname>BARBATTI</surname>
                </persName>
                <email type="md5">882a50c56277060c711e250878696ba8</email>
                <email type="domain">univ-amu.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-04975163</idno>
            <idno type="halUri">https://hal.science/hal-04975163</idno>
            <idno type="halBibtex">souzamattos:hal-04975163</idno>
            <idno type="halRefHtml">&lt;i&gt;Journal of Chemical Theory and Computation&lt;/i&gt;, 2025, &lt;a target="_blank" href="https://dx.doi.org/10.1021/acs.jctc.4c01697"&gt;&amp;#x27E8;10.1021/acs.jctc.4c01697&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Journal of Chemical Theory and Computation, 2025, &amp;#x27E8;10.1021/acs.jctc.4c01697&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://about.hal.science/hal-authorisation-v1/">HAL Authorization<ref corresp="#file-4975163-4312689"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="UNIV-AMU">Aix Marseille Université</idno>
            <idno type="stamp" n="OPENAIRE">OpenAIRE</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="ICR-AMU">Institut de Chimie Radicalaire</idno>
            <idno type="stamp" n="ORIGINES">Institut Origines, des planètes à la vie</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Rafael</forename>
                    <surname>Souza Mattos</surname>
                  </persName>
                  <idno type="idhal" notation="numeric">1334677</idno>
                  <idno type="halauthorid" notation="string">2544290-1334677</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-0215-7100</idno>
                  <affiliation ref="#struct-258556"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Saikat</forename>
                    <surname>Mukherjee</surname>
                  </persName>
                  <idno type="idhal" notation="numeric">824243</idno>
                  <idno type="halauthorid" notation="string">2195611-824243</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-0025-4735</idno>
                  <affiliation ref="#struct-258556"/>
                  <affiliation ref="#struct-489854"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Mario</forename>
                    <surname>Barbatti</surname>
                  </persName>
                  <email type="md5">882a50c56277060c711e250878696ba8</email>
                  <email type="domain">univ-amu.fr</email>
                  <idno type="idhal" notation="string">mario-barbatti</idno>
                  <idno type="idhal" notation="numeric">178937</idno>
                  <idno type="halauthorid" notation="string">32600-178937</idno>
                  <idno type="ORCID">https://orcid.org/0000-0001-9336-6607</idno>
                  <idno type="IDREF">https://www.idref.fr/183567315</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/F-5647-2014</idno>
                  <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=2XyWlWcAAAAJ</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/F-5647-2014</idno>
                  <affiliation ref="#struct-258556"/>
                  <affiliation ref="#struct-56663"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">15195</idno>
                <idno type="issn">1549-9618</idno>
                <idno type="eissn">1549-9626</idno>
                <title level="j">Journal of Chemical Theory and Computation</title>
                <imprint>
                  <publisher>American Chemical Society</publisher>
                  <date type="datePub">2025-03-02</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1021/acs.jctc.4c01697</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <classCode scheme="halDomain" n="chim.theo">Chemical Sciences/Theoretical and/or physical chemistry</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>Nonadiabatic molecular dynamics is crucial in investigating the time evolution of excited states in molecular systems. Among the various methods for performing such dynamics, those employing frozen Gaussian wavepacket propagation, particularly the multiple spawning approach, offer a favorable balance between computational cost and reliability. It propagates on-the-fly trajectories used to build and propagate the nuclear wavepacket. Despite its potential, efficient, flexible, and easily accessible software for Gaussian wavepacket propagation is less common compared to other methods, such as surface hopping. To address this, we present Legion, a software that facilitates the development and application of classical-trajectory-guided quantum wavepacket methods. The version presented here already contains a highly flexible and fully functional ab initio multiple spawning implementation, with different strategies to improve efficiency. Legion is written in Python for data management and NumPy/Fortran for numerical operations. It is created under the umbrella of the Newton-X platform and inherits all of its electronic structure interfaces beyond other direct interfaces. It also contains new approximations that allow it to circumvent the computation of the nonadiabatic coupling, extending the electronic structure methods that can be used for multiple spawning dynamics. We test, validate, and demonstrate Legion's functionalities through multiple spawning dynamics of fulvene (CASSCF and CASPT2) and DMABN (TDDFT).</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-258556" status="VALID">
          <idno type="ISNI">0000 0004 4902 8637</idno>
          <idno type="RNSR">201220354B</idno>
          <idno type="ROR">https://ror.org/000d5zy28</idno>
          <orgName>Institut de Chimie Radicalaire</orgName>
          <orgName type="acronym">ICR</orgName>
          <date type="start">2012-01-01</date>
          <desc>
            <address>
              <addrLine>Avenue Escadrille Normandie-Niemen Service D42 13397 Marseille cedex 20</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://icr-amu.cnrs.fr/</ref>
          </desc>
          <listRelation>
            <relation name="UMR7273" active="#struct-198056" type="direct"/>
            <relation active="#struct-341038" type="direct"/>
            <relation name="UMR7273" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-489854" status="VALID">
          <idno type="ROR">https://ror.org/0102mm775</idno>
          <orgName>Nicolaus Copernicus University [Toruń]</orgName>
          <date type="start">2017-04-03</date>
          <desc>
            <address>
              <addrLine>ul. Gagarina 11, 87-100 Torun</addrLine>
              <country key="PL"/>
            </address>
            <ref type="url">https://www.umk.pl/en/</ref>
          </desc>
        </org>
        <org type="laboratory" xml:id="struct-56663" status="VALID">
          <idno type="IdRef">03442945X</idno>
          <idno type="ISNI">0000000119314817</idno>
          <idno type="ROR">https://ror.org/055khg266</idno>
          <idno type="Wikidata">Q1665127</idno>
          <orgName>Institut universitaire de France</orgName>
          <orgName type="acronym">IUF</orgName>
          <desc>
            <address>
              <addrLine>Maison des Universités 103 Boulevard Saint-Michel 75005 Paris</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://iuf.amue.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-301855" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-198056" status="VALID">
          <idno type="IdRef">15863621X</idno>
          <idno type="ISNI">0000 0001 2176 4817</idno>
          <idno type="ROR">https://ror.org/035xkbk20</idno>
          <orgName>Aix Marseille Université</orgName>
          <orgName type="acronym">AMU</orgName>
          <date type="start">2012-01-01</date>
          <desc>
            <address>
              <addrLine>Aix-Marseille UniversitéJardins du Pharo58 Boulevard Charles Livon13284 Marseille cedex 7</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.univ-amu.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-301855" status="VALID">
          <orgName>Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche</orgName>
          <orgName type="acronym">M.E.N.E.S.R.</orgName>
          <desc>
            <address>
              <addrLine>1 rue Descartes - 75231 Paris cedex 05</addrLine>
              <country key="FR"/>
            </address>
          </desc>
        </org>
      </listOrg>
      <listOrg type="projects">
        <org type="europeanProject" xml:id="projeurop-712953" status="VALID">
          <idno type="number">832237</idno>
          <idno type="program">ERC-2018-ADG</idno>
          <idno type="call">ERC-2018-ADG</idno>
          <orgName>SubNano</orgName>
          <desc>Computational Photochemistry in the Long Timescale: Sub-ns Photoprocesses in DNA</desc>
          <date type="start">2019-09-01</date>
          <date type="end">2024-08-31</date>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>