[Published online Journal of Computer Chemistry, Japan Vol.15, 68-70, by J-STAGE]
<Title:> Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program
<Author(s):> Yuya NAKAJIMA, Junji SEINO, Michael W. SCHMIDT, Hiromi NAKAI
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> This Letter provides an implementation of an efficient and accurate relativistic method based on the infinite-order two-component scheme with the local unitary transformation (LUT-IOTC) to the GAMESS program. The sample input and major capabilities in GAMESS are shown as well as the accuracies and efficiencies in energy and analytical energy gradient calculations. The scheme realizes calculations of molecules containing heavy elements with four-component relativistic accuracy and the non-relativistic computational cost.
<Keywords:> Relativistic effect, Linear-scaling, Infinite order Douglas Kroll Hess transformation, Divide-and-conquer method, Local unitary transformation
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0029/_article/-char/ja/
<Title:> Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program
<Author(s):> Yuya NAKAJIMA, Junji SEINO, Michael W. SCHMIDT, Hiromi NAKAI
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> This Letter provides an implementation of an efficient and accurate relativistic method based on the infinite-order two-component scheme with the local unitary transformation (LUT-IOTC) to the GAMESS program. The sample input and major capabilities in GAMESS are shown as well as the accuracies and efficiencies in energy and analytical energy gradient calculations. The scheme realizes calculations of molecules containing heavy elements with four-component relativistic accuracy and the non-relativistic computational cost.
<Keywords:> Relativistic effect, Linear-scaling, Infinite order Douglas Kroll Hess transformation, Divide-and-conquer method, Local unitary transformation
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0029/_article/-char/ja/
