示例:糟糕的分析(AIM)

Download Bader.run

 #! /bin/sh


# The Bader atomic charges are calculated using a grid based method. Another
# possibility for Bader's analysis is to use the adf2aim utility such that a
# third party program Xaim can be used.

# With the BADER input key the ADF program will calculate Bader charges (AIM
# charges) using a grid based method.


$ADFBIN/adf <<eor
Title Calculate  Bader analysis for water

Atoms
    O         0.000000    0.000000   -0.001658
    H        -0.769048    0.000000    0.595209
    H         0.769048    0.000000    0.595209
End

Basis
     Type TZP
     Core none
End

Bader spacing=0.1

eor

rm TAPE21 logfile


# Next a similar calculation for ferrocene is given


$ADFBIN/adf <<eor
Title Calculate Bader analysis for ferrocene

Atoms
    FE        0.000000    0.000000    0.000000
    C         1.215650    0.000000    1.600813
    C         0.375656   -1.156152    1.600813
    C        -0.983481   -0.714541    1.600813
    C        -0.983481    0.714541    1.600813
    C         0.375656    1.156152    1.600813
    C         1.215650    0.000000   -1.600813
    C         0.375656    1.156152   -1.600813
    C        -0.983481    0.714541   -1.600813
    C        -0.983481   -0.714541   -1.600813
    C         0.375656   -1.156152   -1.600813
    H         2.310827    0.000000    1.629796
    H         0.714085   -2.197727    1.629796
    H        -1.869498   -1.358270    1.629796
    H        -1.869498    1.358270    1.629796
    H         0.714085    2.197727    1.629796
    H         2.310827    0.000000   -1.629796
    H         0.714085    2.197727   -1.629796
    H        -1.869498    1.358270   -1.629796
    H        -1.869498   -1.358270   -1.629796
    H         0.714085   -2.197727   -1.629796
End

Basis
     Type TZP
     Core none
End

Bader

NumericalQuality Good

eor