restricted.orbitals

Turbomole log

orbital.line

Table 481. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idrestricted.orbitals
nameMolecular orbitals (restricted)
pattern\s*orbitals.*scfmo\s*will\sbe\swritten\sto\sfile.*
endPattern\s*$\s*
endOffset0
xml:baserestricted.orbitals.xml


Input. 

	 orbitals $scfmo  will be written to file mos

    irrep                  1a1'        2a1'        3a1'        4a1'        5a1' 
 eigenvalues H       -256.02776   -29.97174   -10.18645    -3.38954    -0.88456
            eV       -6966.9251   -815.5790   -277.1896    -92.2348    -24.0702
 occupation              2.0000      2.0000      2.0000      2.0000      2.0000

    irrep                  6a1'        7a1'        8a1'        9a1'       10a1' 
 eigenvalues H         -0.52760    -0.40581    -0.22513     0.04248     0.15326
            eV         -14.3569    -11.0428     -6.1262      1.1561      4.1703
 occupation              2.0000      2.0000      2.0000

    irrep                 21e2" 
 eigenvalues H         14.11680
            eV         384.1408

	
	

Output text. 

<comment class="example.output" id="restricted.orbitals">
	  <module cmlx:lineCount="136" cmlx:templateRef="molecular.orbitals">
	      <module cmlx:lineCount="5" cmlx:templateRef="orbital.line">
            <array dataType="xsd:string" size="5" dictRef="cc:irrep">1a1' 2a1' 3a1' 4a1' 5a1'</array>
            <array dataType="xsd:double" size="5" dictRef="t:eigen">-256.02776 -29.97174 -10.18645 -3.38954 -0.88456</array>
            <array dataType="xsd:double" size="5" dictRef="t:orbitalenergy">-6966.9251 -815.579 -277.1896 -92.2348 -24.0702</array>
            <array dataType="xsd:string" size="5" dictRef="cc:occupation">2.0000 2.0000 2.0000 2.0000 2.0000</array>
          </module>
          <module cmlx:lineCount="5" cmlx:templateRef="orbital.line">
            <array dataType="xsd:string" size="5" dictRef="cc:irrep">6a1' 7a1' 8a1' 9a1' 10a1'</array>
            <array dataType="xsd:double" size="5" dictRef="t:eigen">-0.5276 -0.40581 -0.22513 0.04248 0.15326</array>
            <array dataType="xsd:double" size="5" dictRef="t:orbitalenergy">-14.3569 -11.0428 -6.1262 1.1561 4.1703</array>
            <array dataType="xsd:string" size="3" dictRef="cc:occupation">2.0000 2.0000 2.0000</array>
          </module>
          <module cmlx:lineCount="3" cmlx:templateRef="orbital.line">
            <array dataType="xsd:string" size="1" dictRef="cc:irrep">21e2"</array>
            <array dataType="xsd:double" size="1" dictRef="t:eigen">14.1168</array>
            <array dataType="xsd:double" size="1" dictRef="t:orbitalenergy">384.1408</array>
          </module>      
      </module>	
	</comment>