The LUT-IOTC method was implemented to GAMESS 2016

Our LUT-IOTC method was implemented to GAMESS 2016.
DocumentationGAMESS Input Description
LinkChange Histroy of GAMESS

Related papers

"Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian"
J. Seino and H. Nakai, J. Chem. Phys., 136, 244102 (2012).

"Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation"
Y. Nakajima, J. Seino, and H. Nakai, J. Chem. Phys., 139, 244107 (2013).

"Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program"
Y. Nakajima, J. Seino, M. W. Schmidt, and H. Nakai, J. Comput. Chem. Jpn., 15, 68 (2016).

International CECAM-Workshop~Approximate quantum methods in the ab initio world was held in Beijing

In International CECAM-Workshop~Approximate quantum methods in the ab initio world, there were 4 presentations from our group.

Date:November 6-13, 2016
Place:Beijing Computational Science Research Center (CSRC), Beijing, China

Invited talk

  • H. Nakai,"Recent Advances of DC-DFTB-K Program",2016/11/9 14:30-15:05.

Poster presentation

  • Y. Nishimura,"Acceleration of divide-and-conquer DFTB calculation for huge periodic systems",2016/11/9 18:00-20:30.
  • Qi Wang,"DFTB application on interlayer vibrations in pi-stacked organic crystals",2016/11/9 18:00-20:30.
  • Aditya Wibawa Sakti,"Divide-and-Conquer Type DFTB Application for Hydronium and Hydroxide Ions Diffusion in the Bulk Water System",2016/11/9 18:00-20:30.