标题: 求助，非平衡溶剂化l错误 [打印本页] 作者Author: zoey 时间: 2020-1-28 11:30 标题: 求助，非平衡溶剂化l错误 老师你好，我再重复一篇文章中的计算时遇到 “No special actions if energy rises. Inconsistent number of fixed charges for non-equilibrium.
Error termination via Lnk1e in /data/g09/l502.exe at Tue Jan 28 10:40:04 2020.
”问题，计算的结构是一个自由基，文献中提到溶剂重组能的计算“the solvent reorganization energy was calculated using the non〆quilibrium solvent cage implemented in Gaussian09vD01 (scrf=read keyword with NonEq=write/read input option). ”找不到出现上述错误的原因，试了scf=xqc,scf=conver=6等还是一样的错误。输入文件如下：
多谢老师，
我还有一个问题不太明白关于单电子转移能量计算的，原文中把溶剂色重组能认为是总的重组能，计算的时候“the solvent reorganization energy was calculated using the non〆quilibrium
solvent cage implemented in Gaussian09vD01 (scrf=read keyword with NonEq=write/read
input option). This feature allows the user to optimize the solvent cage (SC) for the reactant
and use that frozen solvent cage for the energy calculation of the product (Eproduct).”不太理解怎么优化RC与计算PC能量间的关系。文献原文如下图
作者Author: sobereva 时间: 2020-1-29 22:55
“色重组能”意义不明