求助Coulombic coupling (Jcoul)的计算

895098540wkw

请问一下长程库伦耦合该怎么计算呢？请问有没有哪篇博文有相应的计算方法呀？谢谢！
根据这篇讨论里计算得到的和文献里的差几个数量级：
http://bbs.keinsci.com/forum.php ... hlight=%BF%E2%C2%D8

文献的公式是这个：

wzkchem5

是不是把transition charge当成普通的原子电荷了？transition charge是对transition density做布居分析得到的电荷，是需要另外计算的

sobereva

Multiwfn（http://sobereva.com/multiwfn）手册4.A.9节专门说了怎么算TrESP以及基于它计算库仑耦合

一些用Multiwfn算TrESP的文章（Google学术可搜到）：
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes
Dipole Moment of the S0 → S1 Chlorophyll a Transition in Solvents with a Varied Refraction Index
FROM EXCITONS TO EXCIMERS-UNDERSTANDING THE STEADY-STATE ABSORPTION AND PHOTOLUMINESCENCE FEATURES OF PERYLENE DIIMIDE DYES
Improved Modeling of Thioamide FRET Quenching by Including Conformational Restriction and Coulomb Coupling
Ultrafast and Long-Range Exciton Migration through Anisotropic Coulombic Coupling in the Textured Films of Fused-Ring Electron Acceptors
On a Chlorophyll-Caroteinoid Coupling in LHCII
A de novo strategy for predictive crystal engineering to tune excitonic coupling
等等