NTChem

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.

Publications

  1. Two-component Relativistic Time-dependent Density Functional Theory Study on Spin-forbidden Transitions for Metal Polypyridyl Complexes
    Y. Imamura, M. Kamiya, T. Nakajima, Chem. Phys. Lett. 635 , 152–156 (2015).
  2. 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
    N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki, J. Am. Chem. Soc. 137 , 8593–8602 (2015).
  3. Theoretical Investigation of Enantioselectivity of Cage-Like Supramolecular Assembly: The Insights into the Shape Complementarity and Host–Guest Interaction
    Y. Ootani, Y. Akinaga, T. Nakajima, J. Comput. Chem. 36 , 459–466 (2015).
  4. NTChem: A high-performance software package for quantum molecular simulation
    T. Nakajima, M. Katouda, M. Kamiya, Y. Nakatsuka, Int. J. Quantum Chem. 115 , 349–359 (2015).
  5. A Basic –7-Charged Germanodecatungstate Efficient for Chemoselective Acylation of Primary Alcohols
    K. Sugahara, N. Satake, K. Kamata, T. Nakajima, N. Mizuno, Angew. Chem. Int. Ed. 53 , 13248–13252 (2014).
  6. Effects of heteroatoms on electronic states of divanadium-substituted γ-Keggin-type polyoxometalates
    K. Uehara, T. Miyachi, T. Nakajima, N. Mizuno, Inorg. Chem. 53 , 3907–3918 (2014).
  7. MPI/OpenMP hybrid parallel algorithm of resolution of identity second-order Møller–Plesset perturbation calculation for massively parallel multicore supercomputers
    M. Katouda, T. Nakajima, J. Chem. Theory Comput. 9 , 5373–5380 (2013).
  8. Development of efficient computational techniques and codes for second-order Møller–Plesset perturbation calculation of extended systems
    M. Katouda, T. Nakajima, S. Nagase, Proceedings of JSST 2012, 338–343 (2012).