Citation Notes

Use BDF for related calculations, please cite the following related literatures

  1. Wenjian Liu, Gongyi Hong, Dadi Dai, Lemin Li, and Michael Dolg. The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS Theoretical Chemistry Accounts, 96(2):75–83, Jul 1997. doi:10.1007/s002140050207.

  2. Yong Zhang, Bingbing Suo, Zikuan Wang, Ning Zhang, Zhendong Li, Yibo Lei, Wenli Zou, Jun Gao, Daoling Peng, Zhichen Pu, Yunlong Xiao, Qiming Sun, Fan Wang, Yongtao Ma, Xiaopeng Wang, Yang Guo, and Wenjian Liu. BDF: A relativistic electronic structure program package The Journal of Chemical Physics, 152(6):064113, 2020. doi:10.1063/1.5143173.

  3. Wenjian Liu, Fan Wang, and Lemin Li. The Beijing Density Functional (BDF) Program Package: Methodologies and Applications Journal of Theoretical and Computational Chemistry, 02(02):257–272, 2003. doi:10.1142/S0219633603000471.

  4. Wenjian Liu, Fan Wang, and Lemin Li. Relativistic Density Functional Theory: The BDF Program Package, chapter 9, pages 257–282. Volume 5. World Scientific Publishing, 2004. doi:10.1142/9789812794901_0009.

If it involves ground state/excited state structure optimization using DFT or TDDFT methods, please additionally cite the relevant literatures below

  1. Zikuan Wang, Zhendong Li, Yong Zhang, and Wenjian Liu. Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory The Journal of Chemical Physics, 153(16):164109, 2020. doi:10.1063/5.0025428.

If it involves the use of the sf-X2C-SA-TDDFT/SOC method to calculate the spin-orbit coupling between excited states, please additionally cite the relevant literatures below

  1. Zhendong Li, Bingbing Suo, Yong Zhang, Yunlong Xiao, and Wenjian Liu. Combining spin-adapted open-shell TD-DFT with spin–orbit coupling Molecular Physics, 111(24):3741–3755, 2013. doi:10.1080/00268976.2013.785611.

  2. Zhendong Li, Yunlong Xiao, and Wenjian Liu. On the spin separation of algebraic two-component relativistic Hamiltonians The Journal of Chemical Physics, 137(15):154114, 2012. doi:10.1063/1.4758987.

  3. Zhendong Li, Yunlong Xiao, and Wenjian Liu. On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties The Journal of Chemical Physics, 141(5):054111, 2014. doi:10.1063/1.4891567.

If it involves the calculation of non-adiabatic coupling using the NAC-TDDFT method, please additionally cite the relevant literatures below

  1. Zhendong Li and Wenjian Liu. First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels The Journal of Chemical Physics, 141(1):014110, 2014. doi:10.1063/1.4885817.

  2. Zhendong Li, Bingbing Suo, and Wenjian Liu. First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels The Journal of Chemical Physics, 141(24):244105, 2014. doi:10.1063/1.4903986.

  3. Zikuan Wang, Chenyu Wu, and Wenjian Liu. NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings Accounts of Chemical Research, 54(17):3288–3297, 2021. doi:10.1021/acs.accounts.1c00312.

If solvation effects are involved and employed, please additionally cite the relevant literatures below

  1. Eric Cancès, Yvon Maday, and Benjamin Stamm. Domain decomposition for implicit solvation models The Journal of Chemical Physics, 139(5):054111, 2013. URL: https://doi.org/10.1063/1.4816767, arXiv:https://doi.org/10.1063/1.4816767, doi:10.1063/1.4816767.

  2. Filippo Lipparini, Benjamin Stamm, Eric Cancès, Yvon Maday, and Benedetta Mennucci. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives Journal of Chemical Theory and Computation, 9(8):3637–3648, 2013. PMID: 26584117. URL: https://doi.org/10.1021/ct400280b, arXiv:https://doi.org/10.1021/ct400280b, doi:10.1021/ct400280b.

  3. Filippo Lipparini, Giovanni Scalmani, Louis Lagardère, Benjamin Stamm, Eric Cancès, Yvon Maday, Jean-Philip Piquemal, Michael J. Frisch, and Benedetta Mennucci. Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy The Journal of Chemical Physics, 141(18):184108, 2014. URL: https://doi.org/10.1063/1.4901304, arXiv:https://doi.org/10.1063/1.4901304, doi:10.1063/1.4901304.