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RAQET

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A program package for electronic state calculations based on two-component relativistic quantum chemical theories. Several schemes and algorithms, which are specialized in calculations of molecules containing heavy elements, have been implemented. Single-point energies for ground and excited states, geometry optimizations, and molecular properties are available. Furthermore, the package can perform accurate calculations for molecules including many heavy atoms such as metal clusters with practical computational cost.

Information
Last Update:2024/12/10

Official site

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

License

http://www.chem.waseda.ac.jp/raqet/?page_id=73&lang=en

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).
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