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 |
| Summary: | 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_electrons</code> to JSON files. (ORCA) Changed Fixed handling of errors in recursive QCJSON creator operations. Fixed including and excluding keywords in paths. More consistent information about frozen core electrons. Also changed <code>'frozencore'</code> to <code>'frozen_core'</code>. Parsing errors will not stop qcjson-creator.py if debug is False. UHF spin contamination correctly parsed for DFT methods. (ORCA) Adding missing ωB97M-V and ωB97M-D3BJ functionals. (ORCA) Removed Examples and support for parsing CCSD(T) calculations using ORCA. There is a cclib (v1.7.1) error when parsing these output files. |
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