population.analysis


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id population.analysis
name Population analysis
pattern \s*={10,}s*$s*(MULLIK EN|LOEWDIN|NATURAL)sPOPULATIONs ANALYSISs*(.*).*$s*={10,}s*
endPattern \s*$s*={10,}s*$s*$s*
endPattern2 \s ={10,}s*$sS+.*$s*={10,}s*
endOffset 0
repeat *
xml:base p opulation/population.analysis.xml

Comment.

   ==============================================================================
                  MULLIKEN POPULATION ANALYSIS (CAO-BASIS)
 ==============================================================================

         BRUTTO POPULATIONS

       values displayed are larger than   0.010000


 atomic populations from total density:

 atom      charge    n(s)      n(p)      n(d)      n(f)      n(g)
   1c     -0.05111   3.23232   2.77390   0.04488
   2c      0.05267   3.24420   2.65701   0.04612
   3c     -0.04145   3.22136   2.77473   0.04535
   4c     -0.05618   3.23473   2.77618   0.04528
   5c     -0.03783   3.22845   2.76448   0.04491
...

 moments (from total density versus population analysis)
 <charge> =             0.000000            0.000000
 <x   >   =             0.000000            0.000000
 <y   >   =             0.000000            0.000000
 <z   >   =            -0.180549           -0.359936

 Unpaired electrons from D(alpha)-D(beta)

 atom      total     n(s)      n(p)      n(d)      n(f)      n(g)
   1c      0.02700   0.00135   0.02536   0.00029
   3c      0.01605   0.00102   0.01501   0.00002
   4c      0.02714   0.00248   0.02470  -0.00004
   6c     -0.01168  -0.00306  -0.00944   0.00083
   7c      0.03551   0.00180   0.03336   0.00034
...


 ==============================================================================

Template definition.

<templateList>  <template pattern="\s*(MULLIKEN|LOEWDIN|NATURAL)\sPOPULATION\sANALYSIS\s*\(.*\).*" endPattern=".*">    <record>{A,t:populationtype}\sPOPULATION\sANALYSIS.*</record>    <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:populationtype']" repeat="2" />
    </template>  <xi:include href="population/populations.xml" />  <xi:include href="population/spin.density.xml" />
  </templateList>
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:module[count(*) = 0]" />