Information

Official site

http://www.chem.waseda.ac.jp/raqet

License

RAQET Software End-User License Agreements (EULA)

Availability

Linux(x86_64)

Core Developers

Masao Hayami (School of Advanced Science and Engineering, Waseda University), Junji Seino (Waseda Research Institute for Science and Engineering, Waseda University), Yuya Nakajima (School of Advanced Science and Engineering, Waseda University), Masahiko Nakano (School of Advanced Science and Engineering, Waseda University), Yasuhiro Ikabata (Waseda Research Institute for Science and Engineering, Waseda University), Takeshi Yoshikawa (School of Advanced Science and Engineering, Waseda University), Takuro Oyama (School of Advanced Science and Engineering, Waseda University), Kenta Hiraga (School of Advanced Science and Engineering, Waseda University), So Hirata (Department of Chemistry, University of Illinois at Urbana-Champaign), Hiromi Nakai (Faculty of Science and Engineering, Waseda University)

Target substance/model

Compound including heavy elements, Metal cluster, Metal complex

Physical quantities that can be computed

Ground and excited state energies, Geometry, Atomic spin vector, Mulliken charge, Nuclear magnetic shielding constant, Magnetic moment, Static polarizability

Methodology

Relativistic quantum chemistry, Two-component relativistic framework, Infinite-order Douglas-Kroll-Hess, Local unitary transformation method, Frozen core potential method, Model potential method

Parallelization

Only serial calculations are possible. Please contact the developer for OpenMP parallel and OpenMP/MPI hybrid parallel versions.

Related App
Document
  1. M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, and H. Nakai, J. Comput. Chem. 39, 2333 (2018).
  2. J. Seino and H. Nakai, J. Chem. Phys., 136, 244102 (2012).
  3. J. Seino and H. Nakai, J. Chem. Phys., 139, 034109 (2013).
  4. Y. Nakajima, J. Seino, and H. Nakai, J. Chem. Phys., 139, 244107 (2013).
  5. M. Hayami, J. Seino, and H. Nakai, J. Chem. Phys., 142, 204110 (2015).
  6. J. Seino, M. Tarumi, and H. Nakai, Chem. Phys. Lett., 592, 341 (2014).
  7. M. Nakano, T. Yoshikawa, S. Hirata, J. Seino, and H. Nakai, J. Comput. Chem., 38, 2520 (2017).
  8. T. Oyama, Y. Ikabata, J. Seino and H. Nakai, Chem. Phys. Lett., 680, 37 (2017).