用Multiwfn做多中心键级MCI计算中原子序号的输入顺序求助

asl1994

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

sobereva

和顺序明显有关
按照环里原子的顺序，顺时针或者逆时针输入。个别情况可能这两种顺序输入结果相差不可忽视，取平均即可