kirkwood

Table 605. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idkirkwood
nameKirkwood model
pattern\s*Reaction\sField\scalculation:\sthe\sKirkwood\smodel.*
endPattern\s*
xml:basemodules/kirkwood.xml


Input. 

     Reaction Field calculation: the Kirkwood model
      Dielectric Constant : 0.800E+02
      Eps_opt             : 0.100E+01
      Radius of Cavity(au): 0.475E+01
      l_Max               : 4
      Calculation type    : equilibrium	
 
	

Output text. 

<comment class="example.output" id="kirkwood">
		<module cmlx:templateRef="kirkwood">
	        <scalar dataType="xsd:double" dictRef="m:dielectricvalue">0.800E+02</scalar>
	        <scalar dataType="xsd:double" dictRef="m:epsopt">0.100E+01</scalar>
	        <scalar dataType="xsd:double" dictRef="m:cavityradius" units="nonsi:angstrom">0.475E+01</scalar>
	        <scalar dataType="xsd:double" dictRef="m:lmax">4</scalar>
	        <scalar dataType="xsd:string" dictRef="m:calctype">equilibrium</scalar>
        </module>	
	</comment>