l401.orbsym

Gaussian log

l4601.occupied
l4601.virtual
l601.state

Table 247. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl401.orbsym
namel401 orbital symmetries
repeat*
pattern\s*((Harris)|(ExpMin)|(HarFok)|(ScaDFX)).*
pattern2\s*Initial guess orbital symmetries.*$\s*Occupied\s*\(.*
endPattern~
endOffset0
xml:basel401/l401.orbsym.xml


Input. 

 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (T2) (T2) (T2)
       Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
                 (A1) (A1) (E) (E) (T2) (T2) (T2) (A1)
 The electronic state of the initial guess is 1-A.
  

Output text. 

<comment class="example.output" id="l401.orbsym">
    <module cmlx:templateRef="l401.orbsym">
      <list cmlx:templateRef="harris">
        <scalar dataType="xsd:string" dictRef="g:expmin">functional with IExCor=  402 diagonalized for initial guess.</scalar>
        <scalar dataType="xsd:string" dictRef="g:expmin">= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06</scalar>
        <scalar dataType="xsd:string" dictRef="g:expmin">IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1</scalar>
        <scalar dataType="xsd:string" dictRef="g:expmin">1.000000  1.000000  1.000000  1.000000</scalar>
      </list>
      <module cmlx:lineCount="1" cmlx:templateRef="l4601.occupied">
        <list cmlx:templateRef="occ">
          <array dataType="xsd:string" size="5" dictRef="g:occorbs" delimiter="|">(A1)|(A1)|(T2)|(T2)|(T2)</array>
        </list>        
      </module>
       <module cmlx:lineCount="2" cmlx:templateRef="l4601.virtual">
        <list cmlx:templateRef="virt">
        	<array dataType="xsd:string" delimiter="|" dictRef="g:virtorbs" size="18">(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(A1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)</array>
      	</list>
      </module>
      <module cmlx:lineCount="1" cmlx:templateRef="l601.state">
        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
      </module>
    </module>
  </comment>