示例:Qtaim的芳香性指数

Download Aromaticity.run

芳香性指数Irning和MCI可以用ADF计算。 这些芳香性指数的计算自动调用Q值分析,并使用其结果所以所有的准确性考虑因素 对于糟糕的密钥,这里也有效。 应使用芳香性输入块指定戒指,每环一行。 必须按照它们在环中连接的顺序列出原子。

$ADFBIN/adf <<eor
Aromaticity
 1 2 3 4 5 6
 5 6 7 8 9 10
End

ATOMS
1 C      -0.000000000000      -1.402840000000      -1.219800000000
2 C       0.000000000000      -0.698820000000      -2.427560000000
3 C       0.000000000000       0.698820000000      -2.427560000000
4 C       0.000000000000       1.402840000000      -1.219800000000
5 C       0.000000000000       0.708650000000      -0.000000000000
6 C      -0.000000000000      -0.708650000000       0.000000000000
7 C      -0.000000000000      -1.402840000000       1.219800000000
8 C      -0.000000000000      -0.698820000000       2.427560000000
9 C      -0.000000000000       0.698820000000       2.427560000000
10 C       0.000000000000       1.402840000000       1.219800000000
11 H      -0.000000000000      -2.486200000000      -1.238920000000
12 H      -0.000000000000      -1.237890000000      -3.366130000000
13 H       0.000000000000       1.237890000000      -3.366130000000
14 H       0.000000000000       2.486200000000      -1.238920000000
15 H      -0.000000000000      -2.486200000000       1.238920000000
16 H      -0.000000000000      -1.237890000000       3.366130000000
17 H       0.000000000000       1.237890000000       3.366130000000
18 H       0.000000000000       2.486200000000       1.238920000000
END

BASIS
type TZP
core None
createoutput None
END

XC
GGA PBE
END

NOPRINT LOGFILE
eor