atomic.charges ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | ADF log |
| id | atomic.charges |
| name | Multipole derived atomic charges |
| pattern | \s*Multipole\sderived\satomic\scharges.* |
| endPattern | \s*\d+\s+[a-zA-Z]+.*$\s* |
| offset | -1 |
| endOffset | 1 |
| repeat | * |
| xml:base | multipole/atomic.charges.xml |
Input ​
---------------------------------------
Multipole derived atomic charges (a.u.)
---------------------------------------
The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges
also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges.
These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular).
Atom Level: MDC-m MDC-d MDC-q
---------------------------------------------------------
1 C -0.075557 -0.078482 -0.054478
2 C -0.084875 -0.084295 -0.061208
3 C -0.085796 -0.033633 -0.042267
4 C -0.080729 -0.032957 -0.040164
5 C -0.117513 -0.057666 -0.037879
6 C -0.010384 -0.016576 0.016869
7 C -0.014865 -0.013944 0.017432
8 C -0.039447 0.005299 -0.007335
9 C -0.035558 0.002807 -0.006280
10 C -0.140545 -0.112301 -0.069237
11 C -0.093525 -0.025081 -0.031398
12 C -0.087944 -0.021211 -0.021392
13 C -0.051656 -0.037707 -0.042409
14 C -0.063214 -0.036357 -0.045044
15 C -0.059823 -0.080014 -0.046854
16 C -0.057707 -0.086737 -0.045563
17 C -0.174511 -0.110768 -0.099985
18 C -0.169348 -0.088768 -0.087016
19 C -0.059928 0.006916 -0.005096
20 C -0.038476 0.010626 0.002045
21 C -0.137986 -0.052534 -0.056717
22 C -0.154260 -0.094904 -0.081970
23 C -0.072053 -0.053537 -0.047738
24 C -0.088418 -0.043317 -0.046472
25 C -0.025616 -0.037055 0.000915
26 C -0.025758 -0.039806 -0.000276
27 C -0.107324 -0.044610 -0.044409
28 C -0.107831 -0.039804 -0.046648
29 C -0.185423 -0.151088 -0.128342
30 C -0.084500 -0.041282 -0.040035
31 C -0.070153 -0.045442 -0.036893
32 C -0.034185 -0.008701 0.014309
33 C -0.059330 -0.010679 0.004267
34 C -0.035974 -0.046885 -0.035621
35 C -0.040633 -0.053112 -0.037538
36 C -0.038371 -0.056938 -0.019637
37 C -0.034467 -0.055265 -0.019209
38 C -0.010778 0.005233 0.028622
39 C -0.008364 0.002873 0.027851
40 C -0.074891 -0.042884 -0.045303
41 C -0.064980 -0.046496 -0.043545
42 C -0.067089 -0.019397 0.011464
43 C -0.106959 -0.037137 -0.043870
44 C -0.127673 -0.039221 -0.050866
45 C 0.018482 0.015851 0.024619
46 C 0.012389 0.006709 0.024671
47 C -0.034244 -0.038193 -0.016963
48 C -0.031832 -0.032254 -0.015054
49 C -0.082709 -0.078018 -0.044876
50 C -0.081218 -0.073005 -0.045893
51 C -0.101071 -0.039853 -0.050384
52 C -0.106166 -0.046985 -0.055545
53 C -0.066249 -0.073775 -0.034538
54 C -0.074876 -0.066876 -0.034073
55 C -0.084705 -0.065120 -0.055458
56 C -0.078436 -0.060395 -0.051188
57 C -0.033914 -0.040003 -0.024047
58 C -0.038742 -0.044510 -0.027015
59 C -0.067102 -0.063352 -0.044178
60 C -0.063243 -0.058498 -0.037999
61 C -0.053723 -0.049244 -0.035089
62 C -0.050768 -0.051351 -0.034332
63 C -0.039943 -0.013561 -0.007064
64 C -0.037387 -0.011510 -0.006526
65 C -0.110271 -0.097706 -0.066931
66 C -0.123280 -0.102139 -0.075984
67 C -0.076382 -0.019494 -0.047511
68 C -0.077720 -0.019157 -0.048881
69 C -0.028313 -0.040260 0.013702
70 C -0.107797 -0.090246 -0.041054
71 C -0.079936 -0.008578 -0.022298
72 C -0.079340 -0.008857 -0.022631
73 C -0.067478 -0.015242 -0.016472
74 C -0.065326 -0.017551 -0.016087
75 C -0.084820 -0.032011 -0.044740
76 C -0.095196 -0.030611 -0.026378
77 C -0.104437 -0.031428 -0.021139
78 C -0.099938 -0.028898 -0.018023
79 C -0.138332 -0.061493 -0.049031
80 C -0.137518 -0.058157 -0.047431
81 C -0.144286 -0.121826 -0.093276
82 C -0.143299 -0.120784 -0.091902
83 Y 3.043933 1.806456 1.554775
84 N -2.552872 -1.595216 -1.794638
85 Y 2.860509 1.788338 1.525501
86 Y 2.811973 1.731643 1.466280
Output text ​
xml
<comment class="example.output" id="atomic.charges">
<module cmlx:lineCount="96" cmlx:templateRef="atomic.charges">
<list cmlx:lineCount="86" cmlx:templateRef="multipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="86">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="86">C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Y N Y Y</array>
<array dataType="xsd:double" dictRef="a:mdcm" size="86">-0.075557 -0.084875 -0.085796 -0.080729 -0.117513 -0.010384 -0.014865 -0.039447 -0.035558 -0.140545 -0.093525 -0.087944 -0.051656 -0.063214 -0.059823 -0.057707 -0.174511 -0.169348 -0.059928 -0.038476 -0.137986 -0.15426 -0.072053 -0.088418 -0.025616 -0.025758 -0.107324 -0.107831 -0.185423 -0.0845 -0.070153 -0.034185 -0.05933 -0.035974 -0.040633 -0.038371 -0.034467 -0.010778 -0.008364 -0.074891 -0.06498 -0.067089 -0.106959 -0.127673 0.018482 0.012389 -0.034244 -0.031832 -0.082709 -0.081218 -0.101071 -0.106166 -0.066249 -0.074876 -0.084705 -0.078436 -0.033914 -0.038742 -0.067102 -0.063243 -0.053723 -0.050768 -0.039943 -0.037387 -0.110271 -0.12328 -0.076382 -0.07772 -0.028313 -0.107797 -0.079936 -0.07934 -0.067478 -0.065326 -0.08482 -0.095196 -0.104437 -0.099938 -0.138332 -0.137518 -0.144286 -0.143299 3.043933 -2.552872 2.860509 2.811973</array>
<array dataType="xsd:double" dictRef="a:mdcd" size="86">-0.078482 -0.084295 -0.033633 -0.032957 -0.057666 -0.016576 -0.013944 0.005299 0.002807 -0.112301 -0.025081 -0.021211 -0.037707 -0.036357 -0.080014 -0.086737 -0.110768 -0.088768 0.006916 0.010626 -0.052534 -0.094904 -0.053537 -0.043317 -0.037055 -0.039806 -0.04461 -0.039804 -0.151088 -0.041282 -0.045442 -0.008701 -0.010679 -0.046885 -0.053112 -0.056938 -0.055265 0.005233 0.002873 -0.042884 -0.046496 -0.019397 -0.037137 -0.039221 0.015851 0.006709 -0.038193 -0.032254 -0.078018 -0.073005 -0.039853 -0.046985 -0.073775 -0.066876 -0.06512 -0.060395 -0.040003 -0.04451 -0.063352 -0.058498 -0.049244 -0.051351 -0.013561 -0.01151 -0.097706 -0.102139 -0.019494 -0.019157 -0.04026 -0.090246 -0.008578 -0.008857 -0.015242 -0.017551 -0.032011 -0.030611 -0.031428 -0.028898 -0.061493 -0.058157 -0.121826 -0.120784 1.806456 -1.595216 1.788338 1.731643</array>
<array dataType="xsd:double" dictRef="a:mdcq" size="86">-0.054478 -0.061208 -0.042267 -0.040164 -0.037879 0.016869 0.017432 -0.007335 -0.00628 -0.069237 -0.031398 -0.021392 -0.042409 -0.045044 -0.046854 -0.045563 -0.099985 -0.087016 -0.005096 0.002045 -0.056717 -0.08197 -0.047738 -0.046472 9.15E-4 -2.76E-4 -0.044409 -0.046648 -0.128342 -0.040035 -0.036893 0.014309 0.004267 -0.035621 -0.037538 -0.019637 -0.019209 0.028622 0.027851 -0.045303 -0.043545 0.011464 -0.04387 -0.050866 0.024619 0.024671 -0.016963 -0.015054 -0.044876 -0.045893 -0.050384 -0.055545 -0.034538 -0.034073 -0.055458 -0.051188 -0.024047 -0.027015 -0.044178 -0.037999 -0.035089 -0.034332 -0.007064 -0.006526 -0.066931 -0.075984 -0.047511 -0.048881 0.013702 -0.041054 -0.022298 -0.022631 -0.016472 -0.016087 -0.04474 -0.026378 -0.021139 -0.018023 -0.049031 -0.047431 -0.093276 -0.091902 1.554775 -1.794638 1.525501 1.46628</array>
</list>
</module>
</comment>Template definition ​
xml
<templateList> <template pattern="\s*Atom\s+Level.*" endPattern="~"> <record repeat="2" /> <record id="multipole" repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}{F,a:mdcm}{F,a:mdcd}{F,a:mdcq}</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='multipole']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />