multipole

ADF log

atomic.charges
atomic.charges.spin
spin.density

Table 51. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idmultipole
nameMultipole derived atomic charges
pattern\s*\sM\sU\sL\sT\sI\sP\sO\sL\sE\s+D\sE\sR\sI\sV\sE\sD\s+C\sH\sA\sR\sG\sE\s+A\sN\sA\sL\sY\sS\sI\sS.*
endPattern\s*={5,}+\s*$\s*.*$\s*={5,}+.*
offset-1
endOffset0
repeat*
xml:basemultipole/multipole.xml


Comment. 

 =================================================================
 M U L T I P O L E   D E R I V E D   C H A R G E   A N A L Y S I S
 =================================================================
 
  --------------------------------------- 
 Multipole derived atomic charges (a.u.)
 --------------------------------------- 
...

 ----------------------------------
 MDC atomic charges (spinA + spinB)
 ----------------------------------
...

 ----------------------------------
 MDC spin density (spinA - spinB)
 ----------------------------------
...