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 2.3 alpha on January , 2018. The version supports serial and OpenMPI 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, Y, Jiang, J. Ma, T. Fang, W. Hua, S. Hua, D. Zhao, K. Liao, W. Zou, Y. Wang, X. Shen and B. Hong, LSQC Program, Version 2.3, Nanjing University, Nanjing, 2018,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] S. Hua, W. Li, S. Li, ChemPhysChem., 14, 108 (2013)(frag=twofc)
  • [6] D. Zhao, R. Song, W. Li, J. Ma, H. Dong, and S. Li, J. Chem. Theory Comput., 13,5231(2017)(NMR)

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.

Examples in the LSQC workshop (2018/01/28)

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