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About GFN2-XTB - An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method With Multipole Ele v1
This document presents GFN2-xTB, an extended semiempirical tight-binding model for calculating structures and non-covalent interaction energies of molecular systems with around 1000 atoms. The key novelty is including anisotropic second-order density fluctuations via interactions of cumulative atomic multipole moments, without much increased computation. This results in a less empirical, physically sound method relying only on global and element-specific parameters up to radon. GFN2-xTB also self-consistently incorporates atomic partial charge dependent dispersion, naturally obtained from density fluctuations in the tight-binding picture. Its accuracy is benchmarked for various properties and systems, showing improvements over its predecessor GFN-xTB and other semiempirical methods
Detailed Information
| Author: | ['Hieu Nguyen'] |
|---|---|
| Publication Year: | 2019 |
| Pages: | 162 |
| Language: | English |
| Format: | |
| Price: | FREE |
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