pcm

Table 603. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idpcm
namePolarizable Continuum Model (PCM)
pattern\s*Polarizable\sContinuum\sModel\s\(PCM\)\sactivated.*
endPattern\s*
xml:basemodules/pcm.xml


Input. 

      Polarizable Continuum Model (PCM) activated
      Solvent:water
      Version: Conductor
      Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
      Minimum radius for added spheres: 0.2000 Angstrom
      Calculation type    : equilibrium
	
	

Output text. 

<comment class="example.output" id="pcm">
         <module cmlx:templateRef="pcm">
            <scalar dataType="xsd:string" dictRef="m:solvent">Water</scalar>
            <scalar dataType="xsd:string" dictRef="m:solventVersion">Dielectric</scalar>
            <scalar dataType="xsd:double" dictRef="m:avgarea" units="nonsi:angstrom2">0.4000</scalar>
            <scalar dataType="xsd:double" dictRef="m:minsphererad" units="nonsi:angstrom">0.2000</scalar>
            <scalar dataType="xsd:string" dictRef="m:calctype">equilibrium</scalar>
         </module>			
	</comment>