qcscine/utilities: Release 2.0.0

Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements

Bibliographic Details
Main Authors: Bosia, Francesco, Brunken, Christoph, Grimmel, Stephanie A., Haag, Moritz P., Heuer, Michael A., Simm, Gregor N., Sobez, Jan-Grimo, Steiner, Miguel, Unsleber, Jan P., Vaucher, Alain C., Weymuth, Thomas, Reiher, Markus
Format: Software
Language:unknown
Published: 2020
Subjects:
Bofill
Orca
Online Access:https://zenodo.org/record/3828692
https://doi.org/10.5281/zenodo.3828692
id ftzenodo:oai:zenodo.org:3828692
record_format openpolar
spelling ftzenodo:oai:zenodo.org:3828692 2023-05-15T17:53:00+02:00 qcscine/utilities: Release 2.0.0 Bosia, Francesco Brunken, Christoph Grimmel, Stephanie A. Haag, Moritz P. Heuer, Michael A. Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus 2020-04-27 https://zenodo.org/record/3828692 https://doi.org/10.5281/zenodo.3828692 unknown https://github.com/qcscine/utilities/tree/2.0.0 doi:10.5281/zenodo.3828691 https://zenodo.org/communities/reiher-research-group https://zenodo.org/record/3828692 https://doi.org/10.5281/zenodo.3828692 oai:zenodo.org:3828692 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2020 ftzenodo https://doi.org/10.5281/zenodo.382869210.5281/zenodo.3828691 2023-03-11T03:13:55Z Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements Software Orca Zenodo Bofill ENVELOPE(-61.100,-61.100,-64.167,-64.167)
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements
format Software
author Bosia, Francesco
Brunken, Christoph
Grimmel, Stephanie A.
Haag, Moritz P.
Heuer, Michael A.
Simm, Gregor N.
Sobez, Jan-Grimo
Steiner, Miguel
Unsleber, Jan P.
Vaucher, Alain C.
Weymuth, Thomas
Reiher, Markus
spellingShingle Bosia, Francesco
Brunken, Christoph
Grimmel, Stephanie A.
Haag, Moritz P.
Heuer, Michael A.
Simm, Gregor N.
Sobez, Jan-Grimo
Steiner, Miguel
Unsleber, Jan P.
Vaucher, Alain C.
Weymuth, Thomas
Reiher, Markus
qcscine/utilities: Release 2.0.0
author_facet Bosia, Francesco
Brunken, Christoph
Grimmel, Stephanie A.
Haag, Moritz P.
Heuer, Michael A.
Simm, Gregor N.
Sobez, Jan-Grimo
Steiner, Miguel
Unsleber, Jan P.
Vaucher, Alain C.
Weymuth, Thomas
Reiher, Markus
author_sort Bosia, Francesco
title qcscine/utilities: Release 2.0.0
title_short qcscine/utilities: Release 2.0.0
title_full qcscine/utilities: Release 2.0.0
title_fullStr qcscine/utilities: Release 2.0.0
title_full_unstemmed qcscine/utilities: Release 2.0.0
title_sort qcscine/utilities: release 2.0.0
publishDate 2020
url https://zenodo.org/record/3828692
https://doi.org/10.5281/zenodo.3828692
long_lat ENVELOPE(-61.100,-61.100,-64.167,-64.167)
geographic Bofill
geographic_facet Bofill
genre Orca
genre_facet Orca
op_relation https://github.com/qcscine/utilities/tree/2.0.0
doi:10.5281/zenodo.3828691
https://zenodo.org/communities/reiher-research-group
https://zenodo.org/record/3828692
https://doi.org/10.5281/zenodo.3828692
oai:zenodo.org:3828692
op_rights info:eu-repo/semantics/openAccess
op_doi https://doi.org/10.5281/zenodo.382869210.5281/zenodo.3828691
_version_ 1766160742552174592

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