cyllab/ccinput: v1.4.3 ...
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas) ef52249: Began command line xtb support (Raphaël Robidas) 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas) 79129c5: Fixed missing column titl...
| Main Authors: | , |
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| Format: | Software |
| Language: | unknown |
| Published: |
Zenodo
2022
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| Subjects: | |
| Online Access: | https://dx.doi.org/10.5281/zenodo.6642388 https://zenodo.org/record/6642388 |
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ftdatacite:10.5281/zenodo.6642388 |
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openpolar |
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ftdatacite:10.5281/zenodo.6642388 2023-12-03T10:28:37+01:00 cyllab/ccinput: v1.4.3 ... Robidas, Raphaël Lint Action 2022 https://dx.doi.org/10.5281/zenodo.6642388 https://zenodo.org/record/6642388 unknown Zenodo https://github.com/cyllab/ccinput/tree/v1.4.3 https://github.com/cyllab/ccinput/tree/v1.4.3 https://dx.doi.org/10.5281/zenodo.5907043 Open Access info:eu-repo/semantics/openAccess SoftwareSourceCode article Software 2022 ftdatacite https://doi.org/10.5281/zenodo.664238810.5281/zenodo.5907043 2023-11-03T10:38:06Z Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas) ef52249: Began command line xtb support (Raphaël Robidas) 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas) 79129c5: Fixed missing column title in the documentation (Raphaël Robidas) 53dfd23: Added precision to the documentation (Raphaël Robidas) 67b9d24: Allowed xtb input files to be written (Raphaël Robidas) c0e749f: Added Hessian calculation by default for TS optimizations with ORCA (Raphaël Robidas) ... Software Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
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DataCite Metadata Store (German National Library of Science and Technology) |
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ftdatacite |
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unknown |
| description |
Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas) ef52249: Began command line xtb support (Raphaël Robidas) 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas) 79129c5: Fixed missing column title in the documentation (Raphaël Robidas) 53dfd23: Added precision to the documentation (Raphaël Robidas) 67b9d24: Allowed xtb input files to be written (Raphaël Robidas) c0e749f: Added Hessian calculation by default for TS optimizations with ORCA (Raphaël Robidas) ... |
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Software |
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Robidas, Raphaël Lint Action |
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Robidas, Raphaël Lint Action cyllab/ccinput: v1.4.3 ... |
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Robidas, Raphaël Lint Action |
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Robidas, Raphaël |
| title |
cyllab/ccinput: v1.4.3 ... |
| title_short |
cyllab/ccinput: v1.4.3 ... |
| title_full |
cyllab/ccinput: v1.4.3 ... |
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cyllab/ccinput: v1.4.3 ... |
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cyllab/ccinput: v1.4.3 ... |
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cyllab/ccinput: v1.4.3 ... |
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Zenodo |
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2022 |
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https://dx.doi.org/10.5281/zenodo.6642388 https://zenodo.org/record/6642388 |
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Orca |
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Orca |
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https://github.com/cyllab/ccinput/tree/v1.4.3 https://github.com/cyllab/ccinput/tree/v1.4.3 https://dx.doi.org/10.5281/zenodo.5907043 |
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Open Access info:eu-repo/semantics/openAccess |
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https://doi.org/10.5281/zenodo.664238810.5281/zenodo.5907043 |
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