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: |
2022
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| Subjects: | |
| Online Access: | https://zenodo.org/record/6642388 https://doi.org/10.5281/zenodo.6642388 |
| Summary: | 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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