qcscine/utilities: Release 9.0.0 ...
Changes: Enable calculation of 57-Fe Mössbauer parameters with Orca. Enable DLPNO-CCSD(T)-F12 calculations with Orca. Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable). Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] Added tra...
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2023
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Online Access: | https://dx.doi.org/10.5281/zenodo.10159264 https://zenodo.org/doi/10.5281/zenodo.10159264 |
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ftdatacite:10.5281/zenodo.10159264 2024-09-15T18:28:46+00:00 qcscine/utilities: Release 9.0.0 ... Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Glaser, Nina Grimmel, Stephanie Gugler, Stefan Haag, Moritz Heuer, Michael A Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus 2023 https://dx.doi.org/10.5281/zenodo.10159264 https://zenodo.org/doi/10.5281/zenodo.10159264 unknown Zenodo https://github.com/qcscine/utilities/tree/9.0.0 https://github.com/qcscine/utilities/tree/9.0.0 https://dx.doi.org/10.5281/zenodo.3828691 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 SoftwareSourceCode article Software 2023 ftdatacite https://doi.org/10.5281/zenodo.1015926410.5281/zenodo.3828691 2024-09-02T09:17:24Z Changes: Enable calculation of 57-Fe Mössbauer parameters with Orca. Enable DLPNO-CCSD(T)-F12 calculations with Orca. Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable). Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] Added transition state optimizer for QM/MM Molecular trajectories in the PDB file format can now be read. Improve support for compilation on Windows (MSVC) Update address in license ... Article in Journal/Newspaper Orca DataCite |
institution |
Open Polar |
collection |
DataCite |
op_collection_id |
ftdatacite |
language |
unknown |
description |
Changes: Enable calculation of 57-Fe Mössbauer parameters with Orca. Enable DLPNO-CCSD(T)-F12 calculations with Orca. Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable). Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] Added transition state optimizer for QM/MM Molecular trajectories in the PDB file format can now be read. Improve support for compilation on Windows (MSVC) Update address in license ... |
format |
Article in Journal/Newspaper |
author |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Glaser, Nina Grimmel, Stephanie Gugler, Stefan Haag, Moritz Heuer, Michael A Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
spellingShingle |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Glaser, Nina Grimmel, Stephanie Gugler, Stefan Haag, Moritz Heuer, Michael A Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus qcscine/utilities: Release 9.0.0 ... |
author_facet |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Glaser, Nina Grimmel, Stephanie Gugler, Stefan Haag, Moritz Heuer, Michael A Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
author_sort |
Baiardi, Alberto |
title |
qcscine/utilities: Release 9.0.0 ... |
title_short |
qcscine/utilities: Release 9.0.0 ... |
title_full |
qcscine/utilities: Release 9.0.0 ... |
title_fullStr |
qcscine/utilities: Release 9.0.0 ... |
title_full_unstemmed |
qcscine/utilities: Release 9.0.0 ... |
title_sort |
qcscine/utilities: release 9.0.0 ... |
publisher |
Zenodo |
publishDate |
2023 |
url |
https://dx.doi.org/10.5281/zenodo.10159264 https://zenodo.org/doi/10.5281/zenodo.10159264 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/qcscine/utilities/tree/9.0.0 https://github.com/qcscine/utilities/tree/9.0.0 https://dx.doi.org/10.5281/zenodo.3828691 |
op_rights |
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 |
op_doi |
https://doi.org/10.5281/zenodo.1015926410.5281/zenodo.3828691 |
_version_ |
1810470217092956160 |