Interesting functionals to implement - Githubissues

valence-labs / mess

MESS: Modern Electronic Structure Simulations

https://valence-labs.github.io/mess/

MIT License

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Interesting functionals to implement #16

Open FNTwin opened 1 month ago

FNTwin commented 1 month ago

If we are planning to expand the current selection of functional, the following methods would be nice to benchmark data generation and usage of DFT methods with expensive calculations:

GFN2 (link)
Range separated functional like wB97M
A basis set with valence triple-zeta and a polarization + diffuse functions
Corrections:
- Dispersion correction (link)
- A damping corrected version (link)