标题: 用Multiwfn做多中心键级MCI计算中原子序号的输入顺序求助 [打印本页] 作者Author: asl1994 时间: 2019-9-13 23:11 标题: 用Multiwfn做多中心键级MCI计算中原子序号的输入顺序求助 原本以为MCI的计算与原子序号的输入顺序无关，结果试了以下的输入（5个原子），不同的输入顺序得到的结果不一样，请问如何做才是正确的？
13,14,7,23,6
The multicenter bond order: 0.0012873957
The normalized multicenter bond order: 0.2642058404
Input atom indices, e.g. 3,4,7,8,10 (2~12 centers)
Input -3/-4/-5/-6 can search all possible three/four/five/six-center bonds
Input 0 can return to upper level menu
13,7,14,23,6
The multicenter bond order: -0.0003109756
The normalized multicenter bond order: -0.1988590094
Input atom indices, e.g. 3,4,7,8,10 (2~12 centers)
Input -3/-4/-5/-6 can search all possible three/four/five/six-center bonds
Input 0 can return to upper level menu
23,6,7,13,14
The multicenter bond order: -0.0013590420
The normalized multicenter bond order: -0.2670832031
Input atom indices, e.g. 3,4,7,8,10 (2~12 centers)
Input -3/-4/-5/-6 can search all possible three/four/five/six-center bonds
Input 0 can return to upper level menu
14,13,7,6,23
The multicenter bond order: -0.0005153134
The normalized multicenter bond order: -0.2199957450
Input atom indices, e.g. 3,4,7,8,10 (2~12 centers)
Input -3/-4/-5/-6 can search all possible three/four/five/six-center bonds
Input 0 can return to upper level menu