Pinned

1. libecpint libecpint Public

   A C++ library for the efficient evaluation of integrals over effective core potentials.

   C++ 28 32

2. basisopt basisopt Public

   Basis set optimization library for quantum chemistry

   Python 26 1

3. geomConvert geomConvert Public

   A python utility to convert between XYZ and Z-matrix geometries.

   Python 34 19

4. gamma gamma Public

   Efficient, high-accuracy electronic structure code for intermolecular interactions

   C++ 8

5. polfit polfit Public

   Script to perform a Dunham analysis on potential energy curve of diatomics

   Python 2 1

6. libecpint-python libecpint-python Public

   Python bindings for libecpint

   C++