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tobigithub / quantum-xtb

Benchmarks and examples for Grimme's semiempirical GFNn-xTB
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Add Tian Lu (sobereva) gaussian xtb interface #15

Open tobigithub opened 4 years ago

tobigithub commented 4 years ago

See http://sobereva.com/soft/gau_xtb/ and http://sobereva.com/421

awvwgk commented 4 years ago

Besides the gau_xtb by Tian Lu there is an interface by Pierre Beaujean (https://github.com/pierre-24/g2xtb_interface).

Also xtb has a native Gaussian support since https://github.com/grimme-lab/xtb/pull/106.