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 (former 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)


    1. Two-component Relativistic Time-dependent Density Functional Theory Study on Spin-forbidden Transitions for Metal Polypyridyl Complexes
    2. Y. Imamura, M. Kamiya, T. Nakajima, Chem. Phys. Lett. 635, 152–156 (2015).

    3. How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study
    4. N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki, J. Am. Chem. Soc. 137, 8593–8602 (2015).

    5. Theoretical Investigation of Enantioselectivity of Cage-Like Supramolecular Assembly: The Insights into the Shape Complementarity and Host–Guest Interaction
    6. Y. Ootani, Y. Akinaga, T. Nakajima, J. Comput. Chem. 36, 459–466 (2015).

    7. NTChem: A high-performance software package for quantum molecular simulation
    8. T. Nakajima, M. Katouda, M. Kamiya, Y. Nakatsuka, Int. J. Quantum Chem. 115, 349–359 (2015).

    9. A Basic –7-Charged Germanodecatungstate Efficient for Chemoselective Acylation of Primary Alcohols
    10. K. Sugahara, N. Satake, K. Kamata, T. Nakajima, N. Mizuno, Angew. Chem. Int. Ed. 53, 13248–13252 (2014).

    11. Effects of heteroatoms on electronic states of divanadium-substituted γ-Keggin-type polyoxometalates
    12. K. Uehara, T. Miyachi, T. Nakajima, N. Mizuno, Inorg. Chem. 53, 3907–3918 (2014).

    13. MPI/OpenMP hybrid parallel algorithm of resolution of identity second-order Møller–Plesset perturbation calculation for massively parallel multicore supercomputers
    14. M. Katouda, T. Nakajima, J. Chem. Theory Comput. 9, 5373–5380 (2013).

    15. Development of efficient computational techniques and codes for second-order Møller–Plesset perturbation calculation of extended systems
    16. M. Katouda, T. Nakajima, S. Nagase, Proceedings of JSST 2012, 338–343 (2012).