C++ quantum chemistry program for RHF UHF and positron scattering potentials
type make to build
Files that are appended with .DAT are binary while those appended with .out or .in are text files.
To do:
- DIIS scf acceleration
- ROHF
- Many body methods such a MP2 or Coupled Cluster?
The main goal of this project is not to develop a quantum chemistry for molecules but to develop a project for outputting static and polarization potentials to be used in scattering calculations. If you need the former I would suggest NWChem.