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1. quantum_package quantum_package Public

   Forked from LCPQ/quantum_package

   Set of quantum chemistry programs and libraries

   Fortran

2. G2_TestSet_CLI G2_TestSet_CLI Public

   Forked from TApplencourt/G2_TestSet_CLI

   All the info on the G2 Test set (Geometries, Energies, zpe, and so on)

   Python

3. 3dMLBE20_TestSet_CLI 3dMLBE20_TestSet_CLI Public

   Forked from TApplencourt/3dMLBE20_TestSet_CLI

   "we tested and compared the performance of standard methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available…

   Python

4. thesis thesis Public

   TeX