fit.pointcharges

Turbomole log

Table 499. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idfit.pointcharges
nameFit of point charges due to electrostatic potential
pattern\s*={20,}\s*$\s*fit\sof\spoint\scharges\sdue\sto\selectrostatic\spotential.*
endPattern\s*$\s*={20,}\s*
repeat*
xml:basefit/fit.pointcharges.xml


Input. 

==============================================================================
              fit of point charges due to electrostatic potential
==============================================================================
	
...	
------------------------------------------------------------------------------
        charges resulting from fit:
------------------------------------------------------------------------------

  atom  radius/au   charge
   1 c   4.497548  0.276087
   2 c   4.497548 -0.215139
   3 c   4.497548 -0.287583
   4 c   4.497548  0.316100
   5 c   4.497548 -0.218323
   6 c   4.497548 -0.240288
   7 h   3.174740  0.163610
   8 h   3.174740  0.150389
   9 h   3.174740  0.170721
  10 h   3.174740  0.164721
  11 f   3.889056 -0.171465
  12 o   4.021337 -0.515902
  13 h   3.174740  0.407072 	

.. 
==============================================================================  
 	

Output text. 

<comment class="example.output" id="fit.pointcharges">
  		<module cmlx:templateRef="fit.pointcharges">
	  	  	<module cmlx:templateRef="fitcharges">
		        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
		        <array dataType="xsd:string" dictRef="cc:elementType" size="13">c c c c c c h h h h f o h</array>
		        <array dataType="xsd:double" dictRef="t:charge" size="13">0.276087 -0.215139 -0.287583 0.316100 -0.218323 -0.240288 0.163610 0.150389 0.170721 0.164721 -0.171465 -0.515902 0.407072</array>
	        </module>
	    </module>
  	</comment>