Comprehensive software for ab initio quantum chemistry calculations of large and complicated molecular systems.
Comprehensive software for ab initio quantum chemistry calculations of large and complicated molecular systems
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 R-CCS 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.
