population.analysis

Turbomole log

populations
spin.density

Table 457. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idpopulation.analysis
namePopulation analysis
pattern\s*={10,}\s*$\s*(MULLIKEN|LOEWDIN|NATURAL)\sPOPULATION\sANALYSIS\s*\(.*\).*$\s*={10,}\s*
endPattern\s*$\s*={10,}\s*$\s*$\s*
endPattern2\s*={10,}\s*$\s*\S+.*$\s*={10,}\s*
endOffset0
repeat*
xml:basepopulation/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
...


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