Low Scaling Quantum Chemistry (LSQC) Program
Low Scaling Quantum Chemistry (LSQC) program (No. 2006SR09617) is a quantum chemistry package for low scaling or linear scaling electronic structure calculations, developed by the research group of Professor Shuhua Li in Nanjing University. The package can be used for calculating the energy, geometry, frequency, excited state and other properties of molecules and molecular crystals with ab initio (HF and post HF) and density function theory (DFT) methods. The origin version of LSQC is 1.0 on April 20, 2006, and the current version is 2.2.6 on October 9, 2016. The version supports serial and OpenMP parallel calculations, and can be used in most Linux/Unix systems. The recent information of LSQC program can be found via our website at http://itcc.nju.edu.cn/lsqc

All publications resulting from use of this program must acknowledge the following two references.

  • W. Li, C. Chen, D. Zhao, and S. Li, Int. J. Quantum Chem. 115, 641 (2015). DOI: 10.1002/qua.24831.
  • S. Li, W. Li, T. Fang, J. Ma, W. Hua, S. Hua, and Y. Jiang, LSQC Program, Version 2.2, Nanjing University, Nanjing, 2012, see http://itcc.nju.edu.cn/lsqc.

Using speci c methods included in LSQC may require citing additional articles. Using GEBF methods in LSQC should cite the following additional articles:

  • [1] W. Li, S. Li, and Y. Jiang, J. Phys. Chem. A 111, 2193 (2007);
  • [2] W. Hua, T. Fang, W. Li, J.-G. Yu, and S. Li, J. Phys. Chem. A 112, 10864 (2008);
  • [3] S. Hua, W. Hua, and S. Li, J. Phys. Chem. A 114, 8126 (2010).
  • [4] S. Li, W. Li, and J. Ma, Acc. Chem. Res. 47, 2712 (2014).
  • [5] Fang, T.; Li, W.; Gu, F.; Li, S.* J. Chem. Theory Comput.11,91 (2015).
  • [6] Wei Li, Yunzhi Li, Ruochen Lin, and S Li*.J. Phys. Chem. A, Article.120 (48).p9667–9677.(2016).
  • [7] Tao Fang, Junteng Jia, Shuhua Li*.J.Phys.Chem.A.120,2700.(2016)
  • [8] Tao Fang,Yunzhi Li,Shuhua Li*.Wiley Interdisciplinary Reviews: Computational Molecular Science,2017.DOI: 10.1002/wcms.1297

The licenses of the quantum chemistry packages (such as Gaussian, Molpro, Gamess, Psi4) should be available for you and cited, depending on which one is employed for subsystems. See or for more information.

©2017 Nanjing University. All Rights Reserved.