NTChem

NTChem is a high-performance software package for the molecular electronic structure calculation for general purpose on the K computer. It is a comprehensive new software of ab initio quantum chemistry made in AICS from scratch. NTChem contains not only standard quantum chemistry approaches but our own original approaches. NTChem is expected to be a useful tool in various computational studies for large and complicated molecular systems.
  • Manual
  • Tutorial (Japanese only)