Professor Hiromi Nakai’s group at Waseda University conducted a research project of “Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory” in the area of “Creation of Innovative Functions of Intelligent Materials on the Basis of Element Strategy”, which is a CREST program of Japan Science and Technology Agency (JST). Nakai group has developed a program package termed Relativistic and Quantum Electronic Theory (RAQET) for relativistic quantum chemistry calculations. Development of theories and computational techniques regarding relativistic quantum chemistry was started before the launch of the CREST project. Among the developed theories and methods, local unitary transformation (LUT) was firstly implemented in the GAMESS program [1]. Various theories and computational techniques, including the LUT method, have been implemented in the RAQET program. A software review on the RAQET program was published in 2018 [2]. After the period of the CREST project, a project of the same name has been continued at Waseda Reseach Institute of Science and Engineering, Waseda University. The theoretical and methodological development is also continuing. This website deals with the serial version of the RAQET program.
- “Implementation of efficient two-component relativistic method using local unitary transformation to GAMESS program”
Y. Nakajima, J. Seino, M. W. Schmidt, H. Nakai, J. Comput. Chem. Jpn., 15, 68 (2016). - “RAQET: Large-scale two-component relativistic quantum chemistry program package”
M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, H. Nakai, J. Comput. Chem., 39, 2333 (2018).