Example: QTAIM Analysis

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 QTAIM input block the ADF program will calculate Bader charges (AIM
# charges) using a grid based method.


AMS_JOBNAME=water $AMSBIN/ams <<eor
  Task SinglePoint

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

  Engine ADF 
    Title Calculate Bader analysis for water
    basis
      Type TZP
      Core none
    End
    QTAIM
      AnalysisLevel Extended
      Spacing 0.1
    End
  EndEngine
eor


# Next a similar calculation for ferrocene is given


AMS_JOBNAME=ferrocene $AMSBIN/ams <<eor
  Task SinglePoint

  System
    Symmetrize Yes
    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
  End

  Engine ADF
    Title Calculate Bader analysis for ferrocene
    basis
      Type TZP
      Core none
    End
    QTAIM
      AnalysisLevel Extended
    End
    NumericalQuality Good
  EndEngine
eor