keithgroup/qcjson: v0.3.0
Added Support for xtb optimizations, single-point energies, and molecular dynamics. (xtb) Support for additional functionals. (ORCA) Support for coupled cluster calculations. (ORCA) Track Hartree–Fock type for ab initio methods. (ORCA) A script to combine JSON files recursively. Adds <code>n_e...
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| Format: | Other/Unknown Material |
| Language: | unknown |
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Zenodo
2022
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| Online Access: | https://doi.org/10.5281/zenodo.6413090 |