quadrupole.moment

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id quadrupole.moment
pattern \s*Quadrupole Moment.*
endPattern \s*This molecular quadrupole moment.*
endOffset 1
repeat *
xml:base results/quadrupole.moment.xml

Input.

Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
=========================================
    quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
    54.58446200     0.00000000     0.00000000    54.58446200     0.00000000  -109.16892399

This molecular quadrupole moment is calculated with analytic integration

Output text.

<comment class="example.output" id="quadrupole.moment">
        <module cmlx:lineCount="7" cmlx:templateRef="quadrupole.moment">
            <array dataType="xsd:double" size="6" dictRef="cc:quadrupole">54.584462 0.0 0.0 54.584462 0.0 -109.16892399</array>
        </module>
    </comment>

Template definition.

<record repeat="4" />
<record id="quadval">\s*{1_6F,cc:quadrupole}\s*</record>
<record repeat="4" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />