1）BDF程序包中，NTO/STO-BDF部分程序中AO-SCF，AO/FLMO-TDDFT，BDF-BAND等部分，以及GTO-BDF程序中所有数值积分相关部分程序。 2）Yong Zhang, Wenhua Xu, Qiming Sun, Wenli Zou, Wenjian Liu,* Excited States of OsO4: A Comprehensive Time-Dependent Relativistic Density Functional Theory Study, J. Comput. Chem. 2010, 31, 532-551 3）Rundong Zhao, Yong Zhang, Yunlong Xiao, and Wenjian Liu,* Exact two-component relativistic energy band theory and application, J. Chem. Phys. 2016, 144, 044105 4）Junzi Liu, Yong Zhang, Wenjian Liu,* Photoexcitation of Light-Harvesting C-P-C60 Triads: A FLMO-TD-DFT Study, J. Chem. Theory Comput. 2014, 10, 2436-2448 5）Yunlong Xiao, Yong Zhang, Wenjian Liu,* New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application, J. Chem. Theory Comput. 2014, 10, 600-608 6）Yunlong Xiao, Yong Zhang, Wenjian Liu,* Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals, J. Chem. Phys. 2014, 141, 164110 7）Fangqin Wu, Wenjian Liu,* Yong Zhang, and Zhendong Li, Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of “From Fragments to Molecule”, J. Chem. Theory Comput. 2011, 7, 3643-3660
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