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mulliken ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idmulliken
nameMulliken section
pattern\s*Mulliken\s(spin\s)?population\sAnalysis.*
pattern2\s*Mulliken\scharges\sper\scenter\sand\sbasis\sfunction\stype.*
pattern3\s*Mulliken\scharges\sper\scentre\sand\sbasis\sfunction\stype\s*
endPattern\s*Total.*[a-zA-Z].*$.*$\s*((?!Total).)*
endPattern2\s*\-\-\s*
endOffset1
repeat*
xml:basemodules/mulliken/mulliken.xml

Comment ​

      Mulliken spin population Analysis for root number: 1
      ---------------------------------------------------
            
      
      Mulliken spin population per center and basis function type
      ---------------------------------------------------
 
               NI      O1      O2      O3      N1      N2      N3      N4      H1      H2      H3      H4  
      1s     0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0007  0.0008  0.0001  0.0001
      2s     0.0000  0.0039  0.0004  0.0004  0.0016  0.0076  0.0023  0.0038 -0.0001 -0.0001 -0.0001  0.0000
      2px    0.0000  0.0000  0.0006  0.0009  0.0053  0.0102  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 
      ...
      Total electronic spin=    2.000000

Comment ​

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
    
               NI      O1      O2      O3      N1      N2      N3      N4      H1      H2      H3      H4  
      1s     2.0000  1.9999  1.9999  1.9999  1.9995  1.9997  1.9994  1.9995  0.4561  0.4383  0.4917  0.4675
      2s     2.0000  1.7951  1.7842  1.7536  1.5053  1.6854  1.4693  1.5481  0.1113  0.0864  0.1101  0.0884
      2px    2.0000  1.3616  1.9376  1.9929  1.7571  1.5823  1.2592  1.2697  0.0000  0.0000  0.0000  0.0000
      2pz    2.0000  2.0015  1.3465  1.3185  1.2384  1.2549  1.7401  1.6762  0.0000  0.0000  0.0000  0.0000
      2py    2.0000  1.7052  1.7718  1.7470  1.2960  1.3519  1.2639  1.2803  0.0000  0.0000  0.0000  0.0000
      3s     1.9995 -0.0248 -0.0138 -0.0137 -0.0224 -0.0252 -0.0178 -0.0191  0.0000  0.0000  0.0000  0.0000
      3px    1.9987 -0.0217 -0.0019 -0.0024  0.0130  0.0167 -0.0034  0.0018  0.0000  0.0000  0.0000  0.0000
      ...
      Total electronic charge=   96.000000
 
      Total            charge=    2.000000

Template definition ​

xml
<templateList>  <xi:include href="modules/mulliken/mulliken.header.xml" />  <xi:include href="modules/mulliken/mulliken.charges.xml" />  <xi:include href="modules/mulliken/mulliken.spin.xml" />
    </templateList>
<transform process="addChild" xpath="." elementName="cml:module" dictRef="mulliken.header" />
<transform process="addAttribute" xpath=".//cml:module[@dictRef='mulliken.header']" name="cmlx:templateRef" value="mulliken.header" />
<transform process="addChild" id="root" xpath="./cml:module[@dictRef='mulliken.header' and count(*) = 0]" elementName="cml:scalar" dictRef="m:rootnumber" value="$string((preceding::cml:module[@cmlx:templateRef='caspt2.root'])[last()]//cml:scalar/text())" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='m:rootnumber' and not(text())]/parent::cml:module" />