[Dataset] APOST-3D: Chemical concepts from wavefunction analysis

The APOST-3D program runs using the apost3d executable located in $APOST3D_PATH. ## Load the compiler (alternatively, load the appropriate modules) ## source /opt/intel/oneapi/setvars.sh intel64 ## Set number of threads, stacksize and limits ## export OMP_NUM_THREADS=48 export KMP_STACKSIZE=100m uli...

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Detalhes bibliográficos
Autores: Salvador, Juan Pablo, Ramos-Cordoba, E., Montilla, M., Pujal, L., Gimferrer, M.
Tipo de documento: conjunto de datos
Data de publicação:2024
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/383444
Acesso em linha:http://hdl.handle.net/10261/383444
https://digital.csic.es/handle/10261/357256
Access Level:Acceso aberto
Palavra-chave:http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
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repository_id_str
spelling [Dataset] APOST-3D: Chemical concepts from wavefunction analysisSalvador, Juan PabloRamos-Cordoba, E.Montilla, M.Pujal, L.Gimferrer, M.http://metadata.un.org/sdg/3Ensure healthy lives and promote well-being for all at all agesThe APOST-3D program runs using the apost3d executable located in $APOST3D_PATH. ## Load the compiler (alternatively, load the appropriate modules) ## source /opt/intel/oneapi/setvars.sh intel64 ## Set number of threads, stacksize and limits ## export OMP_NUM_THREADS=48 export KMP_STACKSIZE=100m ulimit -s unlimited ## Execute the program ## $APOST3D_PATH/apost3d name-input > name-output.apost Important: A name-input.fchk and name-input.inp files must be in the folder. A detailed description of the input file format is provided in the Documentation.Open-source APOST-3D software features a large number of wavefunction analysis tools developed over the past 20 years, aiming at connecting classical chemical concepts with the electronic structure of molecules. APOST-3D relies on the identification of the atom in the molecule (AIM), and several analysis tools are implemented in the most general way so that they can be used in combination with any chosen AIM. Several Hilbert-space and real-space (fuzzy atom) AIM definitions are implemented. In general, global quantities are decomposed into one- and two-center terms, which can also be further grouped into fragment contributions. Real-space AIM methods involve numerical integrations, which are particularly costly for energy decomposition schemes. The current version of APOST-3D features several strategies to minimize numerical error and improve task parallelization. In addition to conventional population analysis of the density and other scalar fields, APOST-3D implements different schemes for oxidation state assignment (effective oxidation state and oxidation states localized orbitals), molecular energy decomposition schemes, and local spin analysis. The APOST-3D platform offers a user-friendly interface and a comprehensive suite of state-of-the-art tools to bridge the gap between theory and experiment, representing a valuable resource for both seasoned computational chemists and researchers with a focus on experimental work. We provide an overview of the code structure and its capabilities, together with illustrative examples.Peer reviewed0000-0003-1823-72950000-0002-6558-78210000-0003-4072-77330000-0002-1865-34780000-0001-5222-2201Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252024info:eu-repo/semantics/datasethttp://purl.org/coar/resource_type/c_ddb1http://hdl.handle.net/10261/383444https://digital.csic.es/handle/10261/357256reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésThe Journal of chemical physicsSíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3834442026-05-22T06:33:51Z
dc.title.none.fl_str_mv [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
title [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
spellingShingle [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
Salvador, Juan Pablo
http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
title_short [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
title_full [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
title_fullStr [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
title_full_unstemmed [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
title_sort [Dataset] APOST-3D: Chemical concepts from wavefunction analysis
dc.creator.none.fl_str_mv Salvador, Juan Pablo
Ramos-Cordoba, E.
Montilla, M.
Pujal, L.
Gimferrer, M.
author Salvador, Juan Pablo
author_facet Salvador, Juan Pablo
Ramos-Cordoba, E.
Montilla, M.
Pujal, L.
Gimferrer, M.
author_role author
author2 Ramos-Cordoba, E.
Montilla, M.
Pujal, L.
Gimferrer, M.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv 0000-0003-1823-7295
0000-0002-6558-7821
0000-0003-4072-7733
0000-0002-1865-3478
0000-0001-5222-2201
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
topic http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
description The APOST-3D program runs using the apost3d executable located in $APOST3D_PATH. ## Load the compiler (alternatively, load the appropriate modules) ## source /opt/intel/oneapi/setvars.sh intel64 ## Set number of threads, stacksize and limits ## export OMP_NUM_THREADS=48 export KMP_STACKSIZE=100m ulimit -s unlimited ## Execute the program ## $APOST3D_PATH/apost3d name-input > name-output.apost Important: A name-input.fchk and name-input.inp files must be in the folder. A detailed description of the input file format is provided in the Documentation.
publishDate 2024
dc.date.none.fl_str_mv 2024
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/dataset
http://purl.org/coar/resource_type/c_ddb1
format dataset
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/383444
https://digital.csic.es/handle/10261/357256
url http://hdl.handle.net/10261/383444
https://digital.csic.es/handle/10261/357256
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv The Journal of chemical physics
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869423525493735424
score 15.812455

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