Skip to content

l601.mullikenspin ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl601.mullikenspin
namel601.mullikenspin
pattern\s+Mulliken\satomic\sspin\sdensities:.*
endPattern\s+Sum\sof\sMulliken.*
endOffset1
repeat*
xml:basel601.mullikenspin.xml

Input ​

     Mulliken atomic spin densities:
                  1
         1  C    0.002225
         2  C    0.003585
         3  C   -0.055895
         4  C    0.952100
         5  C   -0.074048
         6  C    0.005545
         7  H   -0.000392
         8  H   -0.000302
         9  H    0.059828
        10  H   -0.043572
        11  H    0.027173
        12  H    0.001472
        13  H   -0.000191
        14  H    0.053241
        15  H    0.000353
        16  H   -0.001111
        17  O    0.059815
        18  H    0.010174
     Sum of Mulliken spin densities=   1.00000

Current template has input comments defined but it's output is missing, please notify software developers.

Template definition ​

xml
<record repeat="1" />
<record repeat="1" />
<record id="row" makeArray="true" repeat="*">&#123;I,cc:serial&#125;&#123;A,cc:elementType&#125;&#123;F,x:charge&#125;</record>
<record id="sum">\s*Sum\sof\sMulliken.*=&#123;F,x:density.sum&#125;</record>
<transform process="pullup" xpath="./cml:list/cml:array" repeat="1" />
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />