Density function theory with corrections, DFT-3c

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  • License: Apache-2.0
  • Requires: Python >=3.8
  • Provides-Extra: ase , test
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Implementation of DFT-3c methods for PySCF and GPU4PySCF. Conveniently made available as ASE calculators.

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  • License: Apache-2.0
  • Requires: Python >=3.8
  • Provides-Extra: ase , test
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0.1.1

0.1.0

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