qcscine/utilities: Release 7.0.0 ...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its dielectric constant and probe radius. Turbomole calculator can now carry out Hartree-Fock calculations. Orca calculator can now carry out broken-symmetry DFT calculations. Improve comparisons of periodic da...
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ETH Zurich
2023
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Online Access: | https://dx.doi.org/10.3929/ethz-b-000597557 http://hdl.handle.net/20.500.11850/597557 |
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ftdatacite:10.3929/ethz-b-000597557 2024-04-28T08:35:16+00:00 qcscine/utilities: Release 7.0.0 ... Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus 2023 application/zip text/plain 3.08 MB https://dx.doi.org/10.3929/ethz-b-000597557 http://hdl.handle.net/20.500.11850/597557 en eng ETH Zurich article Software Research Data SoftwareSourceCode 2023 ftdatacite https://doi.org/10.3929/ethz-b-000597557 2024-04-02T12:32:08Z Changes: A custom implicit solvent may be defined for the Turbomole input creator through its dielectric constant and probe radius. Turbomole calculator can now carry out Hartree-Fock calculations. Orca calculator can now carry out broken-symmetry DFT calculations. Improve comparisons of periodic data structures. Ease communication between forked processes for monitoring calculations. Various bugfixes and improvements Added data structures for interfacing with integral libraries. The BondDetectors can alternatively rely on Van der Waals (VdW) radii instead of covalent radii. The PeriodicSystem generates its bond orders now per default based on VdW radii between solid state atoms. Turbomole calculator can now calculate excited states. The PdbStreamHandler can read multiple models in a pdb file (encoded by the MODEL tag in the file). Add Python bindings for D3/D3BJ dispersion corrections. Add additional setting to external QC calculators that allows to enforce the set SCF convergence criterion. The pressure ... : ISBN:https://zenodo.org/communities/reiher-research-group ... Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
English |
description |
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its dielectric constant and probe radius. Turbomole calculator can now carry out Hartree-Fock calculations. Orca calculator can now carry out broken-symmetry DFT calculations. Improve comparisons of periodic data structures. Ease communication between forked processes for monitoring calculations. Various bugfixes and improvements Added data structures for interfacing with integral libraries. The BondDetectors can alternatively rely on Van der Waals (VdW) radii instead of covalent radii. The PeriodicSystem generates its bond orders now per default based on VdW radii between solid state atoms. Turbomole calculator can now calculate excited states. The PdbStreamHandler can read multiple models in a pdb file (encoded by the MODEL tag in the file). Add Python bindings for D3/D3BJ dispersion corrections. Add additional setting to external QC calculators that allows to enforce the set SCF convergence criterion. The pressure ... : ISBN:https://zenodo.org/communities/reiher-research-group ... |
format |
Article in Journal/Newspaper |
author |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
spellingShingle |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus qcscine/utilities: Release 7.0.0 ... |
author_facet |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Feldmann, Robin Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
author_sort |
Baiardi, Alberto |
title |
qcscine/utilities: Release 7.0.0 ... |
title_short |
qcscine/utilities: Release 7.0.0 ... |
title_full |
qcscine/utilities: Release 7.0.0 ... |
title_fullStr |
qcscine/utilities: Release 7.0.0 ... |
title_full_unstemmed |
qcscine/utilities: Release 7.0.0 ... |
title_sort |
qcscine/utilities: release 7.0.0 ... |
publisher |
ETH Zurich |
publishDate |
2023 |
url |
https://dx.doi.org/10.3929/ethz-b-000597557 http://hdl.handle.net/20.500.11850/597557 |
genre |
Orca |
genre_facet |
Orca |
op_doi |
https://doi.org/10.3929/ethz-b-000597557 |
_version_ |
1797567413701574656 |