optsetup

Table 441. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idoptsetup
nameOptimization Coordinate Setup
pattern\s*-{20,}$\s*Redundant\sInternal\sCoordinates.*
endPattern\s*Number\sof\sdegrees\sof\sfreedom.*
endPattern2\s*\*{10,}.*
endPattern3~
endOffset1
keepfirst
xml:baseoptsetup.xml


Input. 

    -----------------------------------------------------------------
                    Redundant Internal Coordinates


    -----------------------------------------------------------------
         Definition                    Initial Value    Approx d2E/dq
    -----------------------------------------------------------------
      1. B(H   1,O   0)                  1.0000         0.448900   
      2. B(H   2,O   0)                  1.0000         0.448900   
      3. A(H   1,O   0,H   2)           90.0000         0.306850 C 
    -----------------------------------------------------------------

Number of atoms                         .... 3
Number of degrees of freedom            .... 3	
	

Output text. 

<comment class="example.output" id="optsetup">	    
	    <module cmlx:templateRef="optsetup" dictRef="cc:userDefinedModule">
	       <list>
	          <scalar dataType="xsd:string" dictRef="x:restriction">A</scalar>
	          <array dataType="xsd:integer" dictRef="x:serial" size="3">1 0 2</array>
	          <scalar dataType="xsd:double" dictRef="x:parameter">90.0000</scalar>
	          <scalar dataType="xsd:double" dictRef="o:d2E_dq">0.306850</scalar>
	       </list>
	    </module>
	</comment>