Example: QM/FQ(Fμ): polarizability 2-Methyloxirane (RESPONSE)

Two examples: a QM/FQ calculation and a QM/FQFμ calculation.

Download FQQM_response.run

#!/bin/bash

# QMFQ polarizability calculation

$AMSBIN/ams << eor
system
  Atoms
    C     1.32246     0.46994    -0.44553
    C     0.03851     0.37791     0.32993
    O    -1.13145     0.98673    -0.28822
    C    -1.09292    -0.44743    -0.11660
    H    -0.99733    -1.01009    -1.04597
    H    -1.81522    -0.83104     0.60631
    H     0.10287     0.59921     1.39924
    H     2.07829    -0.18966     0.00080
    H     1.71275     1.49611    -0.42640
    H     1.17353     0.16408    -1.48893
  End
End

task SinglePoint

Engine adf
  Relativity
    Level None
  End
  basis
     type TZP
     core none
  End
  response
    allcomponents True
    analytic True
    Frequencies 0.0 0.5 [eV]
  End
  symmetry NOSYM
  title QM/FQ molecular polarizability calculation
  xc
    gga PBE
  End

  QMFQ
    FORCEFIELD FQ
    MolCharge 0.00

    AtomType
      Symbol O
      Chi 0.189194
      Eta 0.523700
    SubEnd
    AtomType
      Symbol H
      Chi 0.012767
      Eta 0.537512
    SubEnd
    Coords
    O     6.179    -4.919    2.699   1
    H     7.008    -4.361    2.695   1
    H     5.687    -4.779    3.558   1
    O     3.341    2.501    5.245   2
    H     2.813    2.455    6.093   2
    H     3.93    1.695    5.175   2
    O     2.692    8.795    -4.87   3
    H     3.592    8.369    -4.781   3
    H     2.444    9.232    -4.005   3
    O     -2.039    5.881    6.772   4
    H     -3.025    6.045    6.742   4
    H     -1.597    6.604    7.301   4
    O     4.733    -3.969    5.277   5
    H     3.944    -3.36    5.362   5
    H     4.456    -4.904    5.497   5
    O     -0.143    3.368    -8.787   6
    H     0.262    2.454    -8.8   6
    H     -0.588    3.548    -9.665   6
    O     0.957    0.844    -8.505   7
    H     1.915    0.563    -8.573   7
    H     0.399    0.276    -9.11   7
    O     -2.971    -5.482    6.927   8
    H     -3.616    -6.141    7.313   8
    H     -3.473    -4.692    6.574   8
    O     3.049    3.883    -9.821   9
    H     2.387    4.418    -9.297   9
    H     2.574    3.376    -10.54   9
    O     6.079    8.112    2.853   10
    H     6.635    7.88    3.651   10
    H     5.245    7.56    2.855   10
    O     3.022    -6.207    8.919   11
    H     2.452    -6.216    9.74   11
    H     2.653    -5.546    8.265   11
    O     1.49    1.433    10.208   12
    H     2.352    1.441    10.715   12
    H     0.73    1.581    10.84   12
    O     -2.472    4.816    -5.151   13
    H     -1.53    5.086    -5.349   13
    H     -2.91    4.492    -5.99   13
    O     -6.138    7.963    -4.272   14
    H     -6.292    7.128    -3.744   14
    H     -5.371    7.824    -4.898   14
    O     6.384    -7.3    0.928   15
    H     5.462    -7.396    0.554   15
    H     6.379    -6.615    1.657   15
    O     8.759    -0.26    -1.401   16
    H     8.949    -1.242    -1.397   16
    H     7.993    -0.066    -0.788   16
    O     0.745    6.829    1.703   17
    H     0.439    6.196    0.992   17
    H     0.186    6.704    2.523   17
    O     -10.018    -4.546    3.877   18
    H     -9.098    -4.855    3.637   18
    H     -10.69    -5.035    3.321   18
    O     -3.63    -2.187    -1.384   19
    H     -2.767    -2.462    -1.807   19
    H     -3.822    -1.231    -1.607   19
    O     1.942    -6.524    -8.737   20
    H     0.996    -6.22    -8.852   20
    H     2.391    -6.563    -9.63   20
    O     -3.547    2.764    0.052   21
    H     -3.23    1.901    -0.342   21
    H     -2.83    3.455    -0.038   21
    O     1.904    8.539    -7.933   22
    H     2.085    8.395    -6.96   22
    H     0.923    8.447    -8.106   22
    O     5.07    6.46    -6.979   23
    H     5.462    5.945    -6.216   23
    H     5.106    7.438    -6.774   23
    O     1.317    1.858    -4.009   24
    H     0.789    2.105    -4.821   24
    H     1.565    0.891    -4.054   24
    O     -3.466    6.667    1.722   25
    H     -2.758    6.783    1.026   25
    H     -3.233    5.891    2.308   25
    O     9.374    -0.284    -4.021   26
    H     9.226    -0.462    -3.048   26
    H     8.904    0.56    -4.28   26
    O     -1.567    -0.699    -9.148   27
    H     -1.459    -1.69    -9.234   27
    H     -2.068    -0.348    -9.939   27
    O     2.355    -6.756    5.05   28
    H     3.312    -6.948    5.27   28
    H     2.119    -5.837    5.367   28
    O     -11.241    2.669    -0.446   29
    H     -10.442    2.227    -0.039   29
    H     -12.069    2.351    0.017   29
    O     -0.519    2.829    -2.219   30
    H     0.293    2.675    -2.782   30
    H     -0.756    1.984    -1.738   30
    O     2.736    2.528    1.949   31
    H     3.367    2.379    2.711   31
    H     1.894    2.946    2.29   31
    O     -3.662    -3.579    1.114   32
    H     -2.722    -3.33    1.349   32
    H     -3.879    -3.238    0.2   32
    O     -4.354    -0.05    9.809   33
    H     -4.059    -0.99    9.982   33
    H     -4.437    0.098    8.824   33
    O     -8.16    -1.139    0.546   34
    H     -8.636    -1.849    1.066   34
    H     -7.667    -1.558    -0.216   34
    O     -1.843    -1.194    6.421   35
    H     -1.115    -0.876    7.029   35
    H     -1.582    -1.022    5.471   35
    O     -1.16    -3.054    2.421   36
    H     -0.235    -2.945    2.057   36
    H     -1.147    -3.716    3.171   36
    O     -0.447    2.125    -6.198   37
    H     -0.425    2.996    -6.688   37
    H     0.061    1.437    -6.716   37
    O     0.34    -7.527    7.536   38
    H     0.901    -7.234    6.761   38
    H     0.225    -8.52    7.508   38
    O     -1.493    -5.793    -0.627   39
    H     -2.034    -5.067    -1.052   39
    H     -2.041    -6.249    0.074   39
    O     3.987    0.323    -6.433   40
    H     3.903    0.239    -7.426   40
    H     4.943    0.201    -6.168   40
    O     0.987    -6.627    0.39   41
    H     0.661    -7.469    0.819   41
    H     0.249    -6.221    -0.15   41
    O     -9.847    1.488    4.432   42
    H     -10.021    0.672    3.882   42
    H     -10.581    2.151    4.286   42
    O     2.111    10.191    -2.495   43
    H     2.186    10.37    -1.514   43
    H     1.935    11.049    -2.977   43
    O     -4.427    3.296    5.288   44
    H     -4.348    2.855    6.182   44
    H     -4.246    2.626    4.568   44
    O     10.082    3.061    -2.716   45
    H     10.773    3.744    -2.482   45
    H     10.172    2.812    -3.68   45
    O     4.76    -3.022    -4.717   46
    H     5.405    -3.261    -3.991   46
    H     4.172    -3.806    -4.913   46
    O     3.545    -7.379    0.472   47
    H     3.686    -8.159    -0.137   47
    H     2.571    -7.157    0.508   47
    O     7.795    2.559    -1.356   48
    H     7.891    1.812    -0.698   48
    H     8.689    2.776    -1.747   48
    O     3.429    -0.252    -9.178   49
    H     3.495    0.04    -10.133   49
    H     3.756    -1.193    -9.094   49
    O     -3.579    2.402    -10.241   50
    H     -3.406    1.508    -10.654   50
    H     -2.873    3.047    -10.534   50
    O     1.105    -2.91    -1.017   51
    H     0.927    -2.797    -0.04   51
    H     2.018    -3.296    -1.147   51
    O     -0.849    3.983    0.308   52
    H     -0.713    3.325    -0.433   52
    H     -0.973    4.898    -0.077   52
    O     6.657    2.671    4.09   53
    H     7.3    3.358    3.752   53
    H     5.874    3.127    4.513   53
    O     -1.501    6.653    -0.432   54
    H     -1.883    6.036    -1.12   54
    H     -0.862    7.286    -0.869   54
    O     3.395    -4.498    -1.626   55
    H     3.676    -4.53    -0.667   55
    H     4.202    -4.558    -2.213   55
    O     -0.792    1.114    -11.733   56
    H     -0.455    0.182    -11.865   56
    H     -0.023    1.721    -11.532   56
    O     9.721    -2.916    -1.66   57
    H     9.417    -2.736    -2.596   57
    H     9.34    -3.787    -1.348   57
    O     -7.087    -4.974    -5.981   58
    H     -7.388    -4.844    -6.925   58
    H     -6.088    -4.953    -5.943   58
    O     4.858    8.204    6.274   59
    H     4.557    8.898    6.929   59
    H     4.59    7.298    6.6   59
    O     -5.74    4.317    -0.952   60
    H     -4.795    3.992    -0.963   60
    H     -5.777    5.221    -0.525   60
    O     4.091    6.159    -2.019   61
    H     3.956    5.352    -1.444   61
    H     3.21    6.456    -2.388   61
    O     0.259    -1.583    -11.55   62
    H     0.456    -2.193    -10.783   62
    H     1.112    -1.18    -11.882   62
    O     0.167    8.19    -1.584   63
    H     -0.233    8.98    -2.049   63
    H     0.999    7.909    -2.062   63
    O     5.904    5.593    -4.57   64
    H     5.781    4.816    -3.953   64
    H     5.595    6.43    -4.118   64
    O     1.853    2.264    7.653   65
    H     2.031    1.992    8.599   65
    H     0.866    2.341    7.509   65
    O     -3.917    -8.529    3.889   66
    H     -3.102    -8.099    3.5   66
    H     -3.747    -8.76    4.847   66
    O     -5.078    7.76    3.832   67
    H     -4.485    7.317    3.159   67
    H     -5.5    7.064    4.413   67
    O     -5.333    -7.661    -6.49   68
    H     -5.485    -7.46    -7.457   68
    H     -4.51    -7.187    -6.176   68
    O     1.603    9.353    1.706   69
    H     1.306    8.406    1.576   69
    H     2.011    9.452    2.614   69
    O     -8.588    7.768    -2.072   70
    H     -8.096    8.409    -1.483   70
    H     -8.101    6.895    -2.096   70
    O     8.949    -5.62    0.186   71
    H     8.046    -5.232    0.372   71
    H     9.636    -5.141    0.731   71
    O     -2.56    -3.378    -9.638   72
    H     -2.169    -4.295    -9.725   72
    H     -2.903    -3.077    -10.528   72
    O     4.132    5.755    7.273   73
    H     3.367    5.418    7.822   73
    H     4.613    4.982    6.859   73
    O     -8.001    -0.706    -7.091   74
    H     -8.965    -0.793    -7.341   74
    H     -7.795    0.252    -6.889   74
    O     1.985    -9.965    1.717   75
    H     1.164    -10.041    1.152   75
    H     1.726    -9.72    2.651   75
    O     -0.889    -3.751    7.35   76
    H     -1.637    -4.413    7.286   76
    H     -1.14    -2.918    6.857   76
    O     6.447    -8.648    -3.384   77
    H     6.956    -8.025    -2.791   77
    H     7.079    -9.101    -4.013   77
    O     -10.087    1.376    -3.258   78
    H     -10.346    1.756    -2.37   78
    H     -10.584    1.853    -3.982   78
    O     -7.721    -6.978    -4.007   79
    H     -7.044    -7.461    -4.562   79
    H     -7.673    -5.998    -4.2   79
    O     3.742    -9.925    -0.53   80
    H     4.013    -10.88    -0.645   80
    H     3.147    -9.841    0.269   80
    O     2.643    11.407    0.185   81
    H     3.532    11.713    0.526   81
    H     2.357    10.591    0.686   81
    O     8.142    -2.725    7.39   82
    H     7.867    -3.625    7.728   82
    H     8.341    -2.124    8.164   82
    O     6.161    3.092    -3.472   83
    H     6.808    3.021    -2.713   83
    H     6.61    2.81    -4.32   83
    O     -0.296    -10.611    0.551   84
    H     0.082    -11.185    -0.175   84
    H     -1.124    -11.036    0.916   84
    O     8.597    -7.332    -1.93   85
    H     9.074    -6.978    -2.734   85
    H     8.663    -6.67    -1.184   85
    O     6.902    -2.876    0.076   86
    H     7.286    -2.931    0.998   86
    H     6.464    -1.986    -0.05   86
    O     -6.753    2.76    8.111   87
    H     -7.086    3.694    8.246   87
    H     -6.953    2.467    7.176   87
    O     -7.552    -4.988    2.842   88
    H     -7.782    -4.906    1.872   88
    H     -7.032    -5.829    2.991   88
    O     -8.182    -7.7    -1.006   89
    H     -7.682    -7.051    -1.581   89
    H     -7.896    -8.632    -1.23   89
    O     8.372    -3.157    2.438   90
    H     8.557    -3.167    3.421   90
    H     9.221    -2.98    1.941   90
    O     -6.198    -1.22    -3.217   91
    H     -6.53    -0.276    -3.211   91
    H     -5.626    -1.367    -4.024   91
    O     4.677    1.242    0.094   92
    H     4.368    1.864    -0.625   92
    H     4.105    1.361    0.906   92
    O     -2.993    -1.195    3.495   93
    H     -3.849    -1.308    2.99   93
    H     -2.282    -1.76    3.075   93
    O     -3.81    7.752    -5.745   94
    H     -3.268    7.416    -6.515   94
    H     -3.233    7.809    -4.93   94
    O     -2.693    4.73    3.854   95
    H     -2.342    3.925    3.376   95
    H     -3.179    4.443    4.679   95
    O     1.001    -0.574    4.81   96
    H     0.553    0.313    4.696   96
    H     1.648    -0.72    4.062   96
    O     -7.658    3.829    -5.601   97
    H     -7.06    3.029    -5.656   97
    H     -8.518    3.635    -6.073   97
    O     1.26    6.271    8.504   98
    H     1.441    6.387    7.527   98
    H     0.355    6.637    8.721   98
    O     -2.775    -9.109    0.291   99
    H     -2.86    -8.211    0.723   99
    H     -1.809    -9.316    0.139   99
    O     3.256    -1.013    2.987   100
    H     3.539    -1.259    2.06   100
    H     3.855    -0.293    3.338   100
    O     0.21    -0.312    8.228   101
    H     1.026    -0.659    7.765   101
    H     0.428    0.548    8.688   101
    O     5.422    -0.784    -1.655   102
    H     5.497    -0.764    -2.652   102
    H     4.972    0.05    -1.337   102
    O     -1.59    -4.154    -5.957   103
    H     -1.997    -4.976    -5.559   103
    H     -1.274    -3.551    -5.225   103
    O     0.51    -8.72    3.751   104
    H     1.317    -8.458    4.28   104
    H     -0.042    -9.364    4.281   104
    O     -2.594    -6.607    -5.182   105
    H     -3.233    -6.683    -4.416   105
    H     -1.761    -7.12    -4.974   105
    O     -5.857    7.025    -0.001   106
    H     -4.915    7.129    0.32   106
    H     -6.458    7.622    0.53   106
    O     -0.705    -2.368    10.335   107
    H     -0.302    -2.039    9.481   107
    H     -1.387    -3.071    10.133   107
    O     -0.613    6.667    3.919   108
    H     -0.003    6.582    4.707   108
    H     -1.404    6.068    4.044   108
    O     3.935    -9.377    -3.564   109
    H     4.784    -8.856    -3.476   109
    H     3.704    -9.789    -2.683   109
    O     6.435    -3.938    -2.832   110
    H     7.169    -3.555    -3.391   110
    H     6.591    -3.706    -1.872   110
    O     6.896    8.206    0.362   111
    H     6.777    8.065    1.345   111
    H     6.022    8.469    -0.045   111
    O     -0.931    -3.296    -2.501   112
    H     -0.842    -2.655    -3.264   112
    H     -0.122    -3.232    -1.917   112
    O     -2.26    -0.566    -6.382   113
    H     -3.181    -0.898    -6.176   113
    H     -2.061    -0.717    -7.35   113
    O     -3.942    -6.403    0.843   114
    H     -4.632    -6.735    1.485   114
    H     -3.718    -5.452    1.057   114
    O     -6.161    -3.718    7.927   115
    H     -6.312    -3.364    8.85   115
    H     -5.542    -3.107    7.433   115
    O     -3.529    2.117    11.116   116
    H     -2.591    2.344    11.376   116
    H     -3.524    1.334    10.494   116
    O     11.264    0.732    2.673   117
    H     10.509    1.161    2.179   117
    H     11.435    1.232    3.522   117
    O     5.878    4.725    -8.717   118
    H     5.363    5.296    -8.078   118
    H     5.285    4.457    -9.477   118
    O     6.383    -1.828    5.578   119
    H     5.775    -2.616    5.484   119
    H     7.277    -2.134    5.904   119
    O     5.055    -6.955    6.321   120
    H     4.585    -7.29    7.138   120
    H     5.653    -7.672    5.963   120
    O     -2.944    -5.135    9.603   121
    H     -2.164    -5.688    9.895   121
    H     -3.022    -5.167    8.607   121
    O     -7.242    2.071    5.296   122
    H     -8.153    1.824    4.966   122
    H     -6.948    2.921    4.859   122
    O     -4.801    -10.888    0.386   123
    H     -4.064    -10.22    0.494   123
    H     -5.563    -10.466    -0.105   123
    O     1.498    -2.946    1.749   124
    H     2.0    -2.206    2.198   124
    H     2.01    -3.8    1.842   124
    O     2.527    9.263    4.264   125
    H     1.982    9.895    4.815   125
    H     3.379    9.052    4.743   125
    O     7.852    1.576    -5.351   126
    H     7.338    0.737    -5.531   126
    H     8.162    1.969    -6.217   126
    O     -5.735    4.508    -7.708   127
    H     -6.255    4.132    -6.941   127
    H     -4.806    4.137    -7.694   127
    O     1.852    5.922    -3.635   128
    H     1.113    5.297    -3.387   128
    H     2.305    5.592    -4.463   128
    O     -4.456    1.801    2.702   129
    H     -3.992    2.104    1.869   129
    H     -4.646    0.821    2.64   129
    O     0.803    -5.527    -3.252   130
    H     1.341    -5.551    -2.41   130
    H     0.008    -4.934    -3.122   130
    O     -7.448    4.67    3.716   131
    H     -7.111    4.066    2.994   131
    H     -8.163    5.263    3.348   131
    O     3.596    -0.597    8.511   132
    H     3.424    -0.862    9.46   132
    H     4.549    -0.31    8.412   132
    O     8.133    5.499    3.039   133
    H     8.974    5.936    2.719   133
    H     7.642    5.11    2.26   133
    O     -1.186    3.025    6.358   134
    H     -1.453    3.989    6.371   134
    H     -1.716    2.523    7.041   134
    O     1.391    6.827    5.842   135
    H     1.717    6.033    5.329   135
    H     1.576    7.659    5.32   135
    O     8.48    0.178    3.175   136
    H     8.689    -0.233    4.062   136
    H     8.429    1.172    3.272   136
    O     5.491    -2.645    -8.951   137
    H     6.099    -3.205    -8.389   137
    H     5.372    -3.076    -9.846   137
    O     5.858    -6.18    -7.286   138
    H     5.479    -6.48    -8.161   138
    H     5.775    -6.917    -6.615   138
    O     4.819    -9.959    3.19   139
    H     5.303    -10.736    2.788   139
    H     4.151    -9.607    2.534   139
    O     -10.22    -2.106    -2.896   140
    H     -11.165    -1.943    -3.179   140
    H     -9.63    -2.132    -3.703   140
    O     9.523    0.622    5.574   141
    H     10.389    0.614    6.075   141
    H     8.774    0.824    6.205   141
    O     3.768    2.327    -2.459   142
    H     2.96    2.318    -3.048   142
    H     4.573    2.567    -3.002   142
    O     9.057    -3.727    5.016   143
    H     8.826    -3.519    5.967   143
    H     9.288    -4.696    4.934   143
    O     -3.865    -9.077    -2.573   144
    H     -3.642    -9.53    -1.71   144
    H     -3.999    -8.099    -2.412   144
    O     7.735    6.089    -1.411   145
    H     7.706    6.786    -0.695   145
    H     6.871    6.092    -1.914   145
    O     2.451    -7.59    -6.329   146
    H     2.186    -7.189    -7.206   146
    H     3.252    -8.175    -6.459   146
    O     10.049    4.728    0.155   147
    H     9.866    5.617    0.576   147
    H     10.223    4.852    -0.822   147
    O     -6.754    6.196    5.779   148
    H     -7.052    5.609    5.027   148
    H     -7.543    6.682    6.156   148
    O     0.795    -3.52    -9.602   149
    H     0.443    -4.455    -9.558   149
    H     1.511    -3.401    -8.915   149
    O     -7.039    1.511    -3.64   150
    H     -6.551    1.817    -2.823   150
    H     -8.024    1.548    -3.473   150
    O     -3.164    -9.103    6.758   151
    H     -3.773    -8.477    7.245   151
    H     -2.413    -9.373    7.36   151
    O     -5.629    1.786    -5.896   152
    H     -4.658    1.779    -5.658   152
    H     -6.169    1.508    -5.102   152
    O     7.288    2.496    7.375   153
    H     7.76    3.141    7.975   153
    H     7.083    2.941    6.503   153
    O     -0.563    -1.687    -4.735   154
    H     0.383    -1.395    -4.876   154
    H     -1.178    -1.082    -5.241   154
    O     0.097    5.872    -7.772   155
    H     -0.007    4.886    -7.9   155
    H     -0.289    6.353    -8.559   155
    O     0.263    3.329    2.77   156
    H     -0.195    2.506    3.107   156
    H     -0.167    3.625    1.917   156
    O     -5.112    -3.742    3.386   157
    H     -6.023    -4.152    3.352   157
    H     -4.724    -3.716    2.465   157
    O     5.173    0.414    4.591   158
    H     5.914    0.938    4.169   158
    H     5.536    -0.445    4.951   158
    O     -0.54    9.346    4.364   159
    H     -0.519    8.387    4.082   159
    H     -1.136    9.862    3.749   159
    O     -7.739    -2.707    -1.775   160
    H     -7.119    -2.238    -2.405   160
    H     -8.675    -2.642    -2.119   160
    O     4.069    -1.93    0.595   161
    H     4.054    -2.91    0.792   161
    H     4.477    -1.777    -0.306   161
    O     7.679    -4.202    -7.817   162
    H     8.547    -4.383    -7.354   162
    H     6.957    -4.751    -7.397   162
    O     -4.112    -3.518    -7.265   163
    H     -3.62    -3.431    -8.131   163
    H     -3.457    -3.538    -6.51   163
    O     -4.079    2.718    8.002   164
    H     -4.036    1.739    7.799   164
    H     -5.026    2.979    8.185   164
    O     -0.788    -5.992    -8.417   165
    H     -0.874    -5.596    -7.502   165
    H     -1.656    -6.413    -8.68   165
    O     -0.642    -8.0    -2.36   166
    H     -1.093    -7.251    -1.876   166
    H     -0.617    -7.798    -3.339   166
    O     -5.431    -4.01    -2.659   167
    H     -6.327    -3.586    -2.795   167
    H     -4.768    -3.311    -2.392   167
    O     1.622    -4.606    7.267   168
    H     0.644    -4.448    7.405   168
    H     2.063    -3.751    6.996   168
    O     -9.426    -1.829    3.261   169
    H     -8.578    -1.754    3.786   169
    H     -9.786    -2.759    3.34   169
    O     10.397    -2.728    0.938   170
    H     9.987    -2.336    0.114   170
    H     11.372    -2.508    0.962   170
    O     -3.49    -10.263    -4.969   171
    H     -2.767    -9.841    -5.517   171
    H     -3.819    -9.607    -4.289   171
    O     -1.521    -7.2    2.797   172
    H     -1.357    -6.413    3.392   172
    H     -0.828    -7.899    2.97   172
    O     2.563    -4.792    -5.31   173
    H     1.916    -4.727    -4.55   173
    H     2.546    -5.719    -5.685   173
    O     2.837    -2.181    6.366   174
    H     2.273    -1.594    5.785   174
    H     3.201    -1.646    7.128   174
    O     -4.032    -6.368    -2.157   175
    H     -4.673    -5.671    -2.479   175
    H     -4.118    -6.467    -1.165   175
    O     -3.248    1.69    -4.498   176
    H     -2.674    2.482    -4.291   176
    H     -2.676    0.943    -4.835   176
    O     9.532    2.335    1.199   177
    H     9.808    3.202    0.786   177
    H     8.539    2.233    1.129   177
    O     4.296    6.036    3.312   178
    H     4.884    5.765    4.074   178
    H     3.344    6.057    3.617   178
    O     -4.003    0.618    -2.093   179
    H     -3.993    0.617    -3.093   179
    H     -4.888    0.953    -1.769   179
    O     6.312    5.31    5.167   180
    H     6.936    5.315    4.386   180
    H     6.368    6.187    5.644   180
    O     -6.267    -0.421    5.288   181
    H     -7.045    -1.049    5.313   181
    H     -6.538    0.461    5.671   181
    O     -4.077    0.335    6.986   182
    H     -4.824    -0.155    6.539   182
    H     -3.207    -0.105    6.762   182
    O     -1.592    10.18    -2.288   183
    H     -2.521    10.21    -2.657   183
    H     -1.428    10.996    -1.734   183
    O     -1.179    1.277    4.006   184
    H     -1.662    0.404    3.942   184
    H     -1.541    1.802    4.776   184
    O     -5.857    -7.312    2.548   185
    H     -5.09    -7.722    3.042   185
    H     -6.533    -8.017    2.337   185
    O     8.543    -2.902    -4.126   186
    H     8.959    -3.487    -4.823   186
    H     8.449    -1.973    -4.484   186
    O     -2.288    4.779    9.339   187
    H     -2.796    3.953    9.585   187
    H     -2.061    4.754    8.366   187
    O     -3.934    -3.208    5.916   188
    H     -3.188    -2.542    5.928   188
    H     -4.429    -3.137    5.05   188
    O     -0.872    -9.88    -6.056   189
    H     -0.065    -10.416    -5.807   189
    H     -0.715    -8.918    -5.833   189
    O     -2.461    4.695    -2.278   190
    H     -2.779    4.946    -3.192   190
    H     -1.851    3.906    -2.342   190
    O     6.344    -0.092    7.977   191
    H     6.51    -0.546    7.101   191
    H     6.343    0.899    7.843   191
    O     -5.698    -0.661    2.606   192
    H     -5.841    -0.727    3.593   192
    H     -6.565    -0.816    2.132   192
    O     -4.029    -2.72    10.246   193
    H     -5.009    -2.685    10.442   193
    H     -3.786    -3.634    9.923   193
    O     2.832    -3.188    -7.657   194
    H     2.732    -3.704    -6.806   194
    H     3.768    -3.282    -7.996   194
    O     1.073    -10.115    -2.625   195
    H     0.46    -9.352    -2.419   195
    H     1.445    -10.004    -3.547   195
    O     -6.62    3.126    1.407   196
    H     -5.909    2.655    1.93   196
    H     -6.194    3.705    0.711   196
    O     -0.677    8.512    -5.231   197
    H     -0.896    9.254    -4.597   197
    H     0.11    8.001    -4.887   197
    O     4.12    4.53    0.653   198
    H     4.223    5.225    1.364   198
    H     3.485    3.824    0.967   198
    O     -8.221    -2.456    5.669   199
    H     -8.808    -2.293    6.463   199
    H     -7.852    -3.384    5.712   199
    O     2.898    4.605    -5.775   200
    H     3.521    4.999    -6.45   200
    H     2.968    3.608    -5.798   200
    O     -8.042    -4.503    0.126   201
    H     -7.787    -3.888    -0.62   201
    H     -9.001    -4.768    0.027   201
    O     0.142    -7.397    -5.046   202
    H     0.431    -6.604    -4.511   202
    H     0.919    -7.748    -5.568   202
    O     -5.157    -1.438    -5.812   203
    H     -5.788    -0.913    -6.384   203
    H     -4.908    -2.285    -6.281   203
    O     -1.04    -5.021    4.465   204
    H     -1.767    -5.433    5.015   204
    H     -0.158    -5.409    4.733   204
    O     6.958    4.266    0.911   205
    H     5.988    4.074    0.766   205
    H     7.395    4.46    0.033   205
    O     7.345    0.71    0.51   206
    H     7.532    0.27    1.389   206
    H     6.36    0.714    0.342   206
    O     2.18    -0.941    -4.851   207
    H     2.768    -1.736    -4.7   207
    H     2.46    -0.474    -5.689   207
    O     1.874    4.72    4.35   208
    H     1.127    4.286    3.847   208
    H     2.47    4.016    4.736   208
    O     -3.182    3.268    -7.397   209
    H     -2.609    2.52    -7.062   209
    H     -3.481    3.066    -8.33   209
    O     -6.334    1.42    -0.932   210
    H     -7.057    0.73    -0.933   210
    H     -6.418    1.991    -0.115   210
    O     -11.485    0.121    1.494   211
    H     -10.502    -0.004    1.358   211
    H     -11.916    -0.768    1.646   211
    O     -4.428    6.45    7.562   212
    H     -5.324    6.26    7.16   212
    H     -4.448    6.234    8.538   212
    O     -7.198    8.279    2.233   213
    H     -6.522    8.005    2.917   213
    H     -7.442    9.239    2.372   213
    O     -0.931    10.111    0.639   214
    H     -0.955    9.372    -0.034   214
    H     -0.074    10.065    1.154   214
    O     6.652    -0.975    -5.911   215
    H     6.955    -1.129    -6.852   215
    H     6.039    -1.715    -5.634   215
    O     11.643    1.502    -0.57   216
    H     10.975    1.438    0.171   216
    H     11.176    1.745    -1.42   216
    O     -8.267    -2.766    -5.204   217
    H     -8.194    -1.919    -5.73   217
    H     -7.565    -3.41    -5.509   217
    O     4.001    -4.795    1.063   218
    H     4.818    -4.764    1.639   218
    H     3.835    -5.737    0.771   218
    O     -3.518    -0.073    -11.143   219
    H     -4.375    -0.493    -11.442   219
    H     -2.889    -0.009    -11.918   219
    O     5.278    8.33    -4.17   220
    H     5.812    8.57    -3.36   220
    H     5.813    8.525    -4.992   220
    O     -7.165    5.42    -3.118   221
    H     -6.784    4.835    -2.402   221
    H     -7.286    4.886    -3.955   221
    O     4.501    8.636    -0.932   222
    H     4.421    7.683    -1.224   222
    H     3.623    9.097    -1.055   222
    O     -1.648    -10.25    4.458   223
    H     -2.159    -10.03    3.627   223
    H     -2.211    -10.044    5.259   223
    O     -1.212    7.616    8.694   224
    H     -0.792    8.473    8.398   224
    H     -2.05    7.814    9.203   224
    O     -9.049    1.489    0.827   225
    H     -8.587    2.255    1.272   225
    H     -8.522    0.652    0.972   225
    SubEnd
  END
EndEngine
eor

Download FQQM_FQFMU_response.run

#!/bin/bash

# QM/FQFMU polarizability calculation

$AMSBIN/ams << eor
system
  Atoms
    C     1.32246     0.46994    -0.44553
    C     0.03851     0.37791     0.32993
    O    -1.13145     0.98673    -0.28822
    C    -1.09292    -0.44743    -0.11660
    H    -0.99733    -1.01009    -1.04597
    H    -1.81522    -0.83104     0.60631
    H     0.10287     0.59921     1.39924
    H     2.07829    -0.18966     0.00080
    H     1.71275     1.49611    -0.42640
    H     1.17353     0.16408    -1.48893
  End
End

task SinglePoint

Engine adf
  Relativity
    Level None
  End
  basis
     type TZP
     core none
  End
  response
    allcomponents True
    analytic True
    Frequencies 0.0 0.5 [eV]
  End
  symmetry NOSYM
  title QM/FQFMU molecular polarizability calculation
  xc
    gga PBE
  End

  QMFQ
    FORCEFIELD FQFMU
    Kernel GAUS
    MolCharge 0.00

    AtomType
      Symbol O
      Chi 0.2908429850
      Eta 0.5625181140
      Alpha 2.2187983720
    SubEnd
    AtomType
      Symbol H
      Chi 0.1675711970
      Eta 0.6093265770
      Alpha 1.1906416090
    SubEnd
    Coords
    O     6.179    -4.919    2.699   1
    H     7.008    -4.361    2.695   1
    H     5.687    -4.779    3.558   1
    O     3.341    2.501    5.245   2
    H     2.813    2.455    6.093   2
    H     3.93    1.695    5.175   2
    O     2.692    8.795    -4.87   3
    H     3.592    8.369    -4.781   3
    H     2.444    9.232    -4.005   3
    O     -2.039    5.881    6.772   4
    H     -3.025    6.045    6.742   4
    H     -1.597    6.604    7.301   4
    O     4.733    -3.969    5.277   5
    H     3.944    -3.36    5.362   5
    H     4.456    -4.904    5.497   5
    O     -0.143    3.368    -8.787   6
    H     0.262    2.454    -8.8   6
    H     -0.588    3.548    -9.665   6
    O     0.957    0.844    -8.505   7
    H     1.915    0.563    -8.573   7
    H     0.399    0.276    -9.11   7
    O     -2.971    -5.482    6.927   8
    H     -3.616    -6.141    7.313   8
    H     -3.473    -4.692    6.574   8
    O     3.049    3.883    -9.821   9
    H     2.387    4.418    -9.297   9
    H     2.574    3.376    -10.54   9
    O     6.079    8.112    2.853   10
    H     6.635    7.88    3.651   10
    H     5.245    7.56    2.855   10
    O     3.022    -6.207    8.919   11
    H     2.452    -6.216    9.74   11
    H     2.653    -5.546    8.265   11
    O     1.49    1.433    10.208   12
    H     2.352    1.441    10.715   12
    H     0.73    1.581    10.84   12
    O     -2.472    4.816    -5.151   13
    H     -1.53    5.086    -5.349   13
    H     -2.91    4.492    -5.99   13
    O     -6.138    7.963    -4.272   14
    H     -6.292    7.128    -3.744   14
    H     -5.371    7.824    -4.898   14
    O     6.384    -7.3    0.928   15
    H     5.462    -7.396    0.554   15
    H     6.379    -6.615    1.657   15
    O     8.759    -0.26    -1.401   16
    H     8.949    -1.242    -1.397   16
    H     7.993    -0.066    -0.788   16
    O     0.745    6.829    1.703   17
    H     0.439    6.196    0.992   17
    H     0.186    6.704    2.523   17
    O     -10.018    -4.546    3.877   18
    H     -9.098    -4.855    3.637   18
    H     -10.69    -5.035    3.321   18
    O     -3.63    -2.187    -1.384   19
    H     -2.767    -2.462    -1.807   19
    H     -3.822    -1.231    -1.607   19
    O     1.942    -6.524    -8.737   20
    H     0.996    -6.22    -8.852   20
    H     2.391    -6.563    -9.63   20
    O     -3.547    2.764    0.052   21
    H     -3.23    1.901    -0.342   21
    H     -2.83    3.455    -0.038   21
    O     1.904    8.539    -7.933   22
    H     2.085    8.395    -6.96   22
    H     0.923    8.447    -8.106   22
    O     5.07    6.46    -6.979   23
    H     5.462    5.945    -6.216   23
    H     5.106    7.438    -6.774   23
    O     1.317    1.858    -4.009   24
    H     0.789    2.105    -4.821   24
    H     1.565    0.891    -4.054   24
    O     -3.466    6.667    1.722   25
    H     -2.758    6.783    1.026   25
    H     -3.233    5.891    2.308   25
    O     9.374    -0.284    -4.021   26
    H     9.226    -0.462    -3.048   26
    H     8.904    0.56    -4.28   26
    O     -1.567    -0.699    -9.148   27
    H     -1.459    -1.69    -9.234   27
    H     -2.068    -0.348    -9.939   27
    O     2.355    -6.756    5.05   28
    H     3.312    -6.948    5.27   28
    H     2.119    -5.837    5.367   28
    O     -11.241    2.669    -0.446   29
    H     -10.442    2.227    -0.039   29
    H     -12.069    2.351    0.017   29
    O     -0.519    2.829    -2.219   30
    H     0.293    2.675    -2.782   30
    H     -0.756    1.984    -1.738   30
    O     2.736    2.528    1.949   31
    H     3.367    2.379    2.711   31
    H     1.894    2.946    2.29   31
    O     -3.662    -3.579    1.114   32
    H     -2.722    -3.33    1.349   32
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    SubEnd
  END
EndEngine
eor