Simple reference implementations of an electronic structure engine in Python.
Currently just RHF energies and a basis molecule model, but plan to add other post-SCF methods (MP2, CCSD) and geometry optimizations.
Simple electronic structure package.
Simple reference implementations of an electronic structure engine in Python.
Currently just RHF energies and a basis molecule model, but plan to add other post-SCF methods (MP2, CCSD) and geometry optimizations.
Simple electronic structure package.
GNU General Public License v3.0