Example: QM/FQ(Fμ): 2-Methyloxirane (QM) in Water¶
Two examples: a QM/FQ calculation and a QM/FQFμ calculation.
#!/bin/bash
# QMFQ solvation 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
symmetry NOSYM
title QM/FQ energy calculation
xc
gga PBE
End
QMFQ
FORCEFIELD FQ
MolCharge 0.00
AtomType
Symbol O
Chi 0.189194
Eta 0.523700
End
AtomType
Symbol H
Chi 0.012767
Eta 0.537512
End
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
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O 6.447 -8.648 -3.384 77
H 6.956 -8.025 -2.791 77
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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
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H 0.082 -11.185 -0.175 84
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H 4.368 1.864 -0.625 92
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O -0.613 6.667 3.919 108
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O 3.935 -9.377 -3.564 109
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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
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H 11.435 1.232 3.522 117
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H 7.642 5.11 2.26 133
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H 1.717 6.033 5.329 135
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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
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H 4.054 -2.91 0.792 161
H 4.477 -1.777 -0.306 161
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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
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H -4.036 1.739 7.799 164
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H 0.644 -4.448 7.405 168
H 2.063 -3.751 6.996 168
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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
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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
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H -4.673 -5.671 -2.479 175
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H -2.674 2.482 -4.291 176
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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
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H -1.662 0.404 3.942 184
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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
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H -2.796 3.953 9.585 187
H -2.061 4.754 8.366 187
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H -3.188 -2.542 5.928 188
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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
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H -0.896 9.254 -4.597 197
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H 5.988 4.074 0.766 205
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O 6.652 -0.975 -5.911 215
H 6.955 -1.129 -6.852 215
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O 11.643 1.502 -0.57 216
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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
End
END
EndEngine
eor
#!/bin/bash
# QMFQ solvation 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
symmetry NOSYM
title QM/FQFMU energy calculation
xc
gga PBE
End
QMFQ
FORCEFIELD FQFMU
MolCharge 0.00
Kernel GAUS
AtomType
Symbol O
Chi 0.2908429850
Eta 0.5625181140
Alpha 2.2187983720
End
AtomType
Symbol H
Chi 0.1675711970
Eta 0.6093265770
Alpha 1.1906416090
End
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
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O 1.942 -6.524 -8.737 20
H 0.996 -6.22 -8.852 20
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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
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H -10.442 2.227 -0.039 29
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H 0.293 2.675 -2.782 30
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O 2.736 2.528 1.949 31
H 3.367 2.379 2.711 31
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H 7.3 3.358 3.752 53
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End
END
EndEngine
eor