Wenjian Liu

Jan 20, 2025 | chemistry-europe.onlinelibrary.wiley.com | Xin He |Wenjian Liu |Shubin Liu

Covalent bonding and noncovalent interactions are important chemical concepts and how to identify them has been of current interest in the literature. Within the framework of density functional theory (DFT), we recently proposed a few qualitative descriptors to categorize different types of interactions with Pauli energy and its derivatives.

Oct 2, 2024 | dx.doi.org | Ning Zhang |Wenjian Liu

Nov 30, 2023 | dx.doi.org | Yang Guo |Ning Zhang |Wenjian Liu

The equations 37, A4, A14, A29, A30, A51, A58, A59, A61, A79, A83, A94, and A95 in the original paper should be revised, respectively, to(37)(A4)(A14)(A29)(A30)(A51)(A58)(A59)(A61)(A79)(A83)(A94)(A95)The above corrections do not affect the numerical results, for the only potentially problematic eqs A83 and A94 were already implemented correctly in the spin-free iCISCF module reported in ref [67]. This work was supported by the National Natural Science Foundation of China (Grant Nos.