mulliken

Table 623. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS 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