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Full ALPB/GBSA with empirical parameters
Initial implementation of the 'full' ALPB and GBSA solvation models as in xtb.
- implements new flags --alpb-xtb and --gbsa-xtb which employ the corresponding empirical parameters and give the same results as in xtb (for water in water the energy difference is below 10⁻⁸ Eh with GFN2-xTB)
- No support for API yet
Looking forward for your suggestions how to improve this!
To Do:
- [x] implement Gshift
- [ ] fix deviation for GFN1-xTB
- [ ] check other solvents
- [ ] clean up and add tests