parameters

ADF log

Table 19. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idparameters
nameModel parameters
pattern\s*DENSITY\sFUNCTIONAL\sPOTENTIAL.*
endPattern\s*$\s*
endPattern2\s*SOLVATION\s*
endOffset0
repeat*
xml:baseparameters.xml


Input. 

 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA:                               VWN                                      
    Gradient Corrections:              Becke88 Perdew86                        == Not Default ==

 SPIN  (restricted / unrestr.)
    Molecule:                          Restricted                               

 OTHER ASPECTS
    Relativistic Corrections:          scalar (ZORA,SAPA)                       *** SPECIAL ***

    Nuclear Charge Density Model:      Point Charge Nuclei                                                                                                                                                                                     
    Core Treatment:                    Frozen Orbital(s)                        

    Electric Field:                    ---                                      

    Hyperfine or Zeeman Interaction:   ---                                          

	
	

Output text. 

<comment class="example.output" id="parameters">	     
        <module cmlx:lineCount="17" cmlx:templateRef="parameters">
          <scalar id="method" dictRef="cc:method" dataType="xsd:string">DFT</scalar>
          <list cmlx:lineCount="3" cmlx:templateRef="scf">
            <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
            <scalar dataType="xsd:string" dictRef="cc:functional">Becke88 Perdew86</scalar>
          </list>
          <list cmlx:lineCount="3" cmlx:templateRef="spin">
            <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
            <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
          </list>
          <list cmlx:lineCount="9" cmlx:templateRef="other"> OTHER ASPECTS 
            <scalar dataType="xsd:string" dictRef="a:relcor">scalar (ZORA,SAPA)</scalar>
            <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
            <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
           </list>           
        </module>
	</comment>