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
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Format: | Software |
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2020
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Online Access: | https://zenodo.org/record/3828692 https://doi.org/10.5281/zenodo.3828692 |
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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 |