atomic.charges.spin

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id atomic.charges.spin
name Multipole derived atomic charges (a.u.)
pattern \s+MDCsatomicschargess(spinAs+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.

<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.

<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]" />