XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory
Recent developments have greatly increased accuracy, applicability, and accessibility of extended tight binding theory (XTB), allowing for rapid semi-empirical quantum mechanical calculations of molecular potential energy surfaces. For finer thermochemical accuracy, density functional theory (DFT) c...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-12-01
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| Series: | SoftwareX |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352711022001601 |