Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations
We present a method for the automatic determination of transition states (TSs) that is based on Grimme’s RMSD-PP semiempirical tight binding reaction path method (J. Chem. Theory Comput. 2019, 15, 2847–2862), where the maximum energy structure along the path serves as an initial guess for DFT TS sea...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2020-09-01
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| Series: | PeerJ Physical Chemistry |
| Subjects: | |
| Online Access: | https://peerj.com/articles/pchem-15.pdf |