atomic.charges.spin ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | ADF log |
| id | atomic.charges.spin |
| name | Multipole derived atomic charges (a.u.) |
| pattern | \s+MDC\satomic\scharges\s\(spinA\s\+\sspinB\).* |
| endPattern | \s*\d+\s+[a-zA-Z]+.*$\s* |
| offset | -1 |
| endOffset | 1 |
| repeat | * |
| xml:base | multipole/atomic.charges.spin.xml |
Input ​
----------------------------------
MDC atomic charges (spinA + spinB)
----------------------------------
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).
Given here are the atomic charges of both spins added. These should be compared
to the values from a "normal" RESTRICTED calculation.
Atom Level: MDC-m MDC-d MDC-q
---------------------------------------------------------
1 W 3.000972 2.177370 2.207192
2 W 3.000972 2.177370 2.207192
3 W 3.043655 2.208777 2.237784
4 W 3.043655 2.208777 2.237784
5 W 3.000972 2.177370 2.207192
6 W 3.000972 2.177370 2.207192
7 W 3.043655 2.208777 2.237784
8 W 3.043655 2.208777 2.237784
9 V 2.054217 1.502788 1.529753
10 W 3.037809 2.192558 2.221109
11 O -1.183864 -0.653286 -0.702534
12 O -1.226655 -0.685052 -0.735446
13 O -1.162829 -0.907201 -0.903050
14 O -1.162829 -0.907201 -0.903050
15 O -1.162829 -0.907201 -0.903050
16 O -1.162829 -0.907201 -0.903050
17 O -1.182133 -0.923290 -0.927429
18 O -1.182133 -0.923290 -0.927429
19 O -1.182133 -0.923290 -0.927429
20 O -1.182133 -0.923290 -0.927429
21 O -1.080338 -0.890870 -0.892511
22 O -1.080338 -0.890870 -0.892511
23 O -1.187710 -0.966622 -0.963185
24 O -1.187710 -0.966622 -0.963185
25 O -1.164405 -0.870966 -0.926617
26 O -1.164405 -0.870966 -0.926617
27 O -1.080338 -0.890870 -0.892511
28 O -1.080338 -0.890870 -0.892511
29 O -1.187710 -0.966622 -0.963185
30 O -1.187710 -0.966622 -0.963185
31 O -1.164405 -0.870966 -0.926617
32 O -1.164405 -0.870966 -0.926617
33 O -0.976690 -0.765843 -0.762622
34 O -0.976690 -0.765843 -0.762622
35 O -0.987418 -0.774929 -0.763233
36 O -0.987418 -0.774929 -0.763233
37 O -0.828075 -0.668503 -0.680506
38 O -1.065854 -0.834207 -0.857692
39 O -0.976690 -0.765843 -0.762622
40 O -0.976690 -0.765843 -0.762622
41 O -0.987418 -0.774929 -0.763233
42 O -0.987418 -0.774929 -0.763233
Output text ​
xml
<comment class="example.output" id="atomic.charges.spin">
<module cmlx:lineCount="55" cmlx:templateRef="atomic.charges.spin">
<list cmlx:lineCount="42" cmlx:templateRef="spin">
<array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="42">W W W W W W W W V W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
<array dataType="xsd:double" dictRef="a:mdcm" size="42">3.000972 3.000972 3.043655 3.043655 3.000972 3.000972 3.043655 3.043655 2.054217 3.037809 -1.183864 -1.226655 -1.162829 -1.162829 -1.162829 -1.162829 -1.182133 -1.182133 -1.182133 -1.182133 -1.080338 -1.080338 -1.18771 -1.18771 -1.164405 -1.164405 -1.080338 -1.080338 -1.18771 -1.18771 -1.164405 -1.164405 -0.97669 -0.97669 -0.987418 -0.987418 -0.828075 -1.065854 -0.97669 -0.97669 -0.987418 -0.987418</array>
<array dataType="xsd:double" dictRef="a:mdcd" size="42">2.17737 2.17737 2.208777 2.208777 2.17737 2.17737 2.208777 2.208777 1.502788 2.192558 -0.653286 -0.685052 -0.907201 -0.907201 -0.907201 -0.907201 -0.92329 -0.92329 -0.92329 -0.92329 -0.89087 -0.89087 -0.966622 -0.966622 -0.870966 -0.870966 -0.89087 -0.89087 -0.966622 -0.966622 -0.870966 -0.870966 -0.765843 -0.765843 -0.774929 -0.774929 -0.668503 -0.834207 -0.765843 -0.765843 -0.774929 -0.774929</array>
<array dataType="xsd:double" dictRef="a:mdcq" size="42">2.207192 2.207192 2.237784 2.237784 2.207192 2.207192 2.237784 2.237784 1.529753 2.221109 -0.702534 -0.735446 -0.90305 -0.90305 -0.90305 -0.90305 -0.927429 -0.927429 -0.927429 -0.927429 -0.892511 -0.892511 -0.963185 -0.963185 -0.926617 -0.926617 -0.892511 -0.892511 -0.963185 -0.963185 -0.926617 -0.926617 -0.762622 -0.762622 -0.763233 -0.763233 -0.680506 -0.857692 -0.762622 -0.762622 -0.763233 -0.763233</array>
</list>
</module>
</comment>Template definition ​
xml
<templateList> <template pattern="\s*Atom\s+Level.*" endPattern="~"> <record repeat="2" /> <record id="spin" 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='spin']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />