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 n_electrons to...
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| Format: | Software |
| Language: | unknown |
| Published: |
2022
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| Online Access: | https://zenodo.org/record/6413090 https://doi.org/10.5281/zenodo.6413090 |