excitation

Turbomole log

Table 471. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idexcitation
nameRoot values
pattern\s*.*excitation\s*
endPattern\s*yz.*
endPattern3~
endOffset1
repeat*
xml:basetddft/excitation.xml


Input. 

                         1 singlet a excitation


 Total energy:                           -2746.252598530657    

 Excitation energy:                      0.8281956334307625E-01

 Excitation energy / eV:                  2.253635948754857    

 Excitation energy / nm:                  550.1520512883641    

 Excitation energy / cm^(-1):             18176.79307945692    


 Oscillator strength:

    velocity representation:             0.4630007707259613E-03

    length representation:               0.2517378232789616E-03

    mixed representation:                0.3414012393049747E-03


 Rotatory strength:

    velocity representation:             0.6787114468211505E-03

    velocity rep. / 10^(-40)erg*cm^3:     43.84802841470074    

    length representation:               0.5004590569299578E-03

    length rep. / 10^(-40)erg*cm^3:       32.33206549180494    


 Dominant contributions:

    occ. orbital  energy / eV   virt. orbital  energy / eV   |coeff.|^2*100
     135 a         -11.72         148 a          -5.04           56.5
     134 a         -11.84         149 a          -4.99           14.5
     133 a         -11.88         148 a          -5.04           10.8
     135 a         -11.72         146 a          -5.07            6.9
     135 a         -11.72         137 a          -7.60            2.3
 

 Change of electron number:

             0.000000


 Electric transition dipole moment (velocity rep.):

    x        0.000000        Norm:                  0.091574
    y        0.091574
    z        0.000000        Norm / debye:          0.232758


 Electric transition dipole moment (length rep.):

    x        0.000000        Norm:                  0.067523
    y        0.067523
    z        0.000000        Norm / debye:          0.171628


 Magnetic transition dipole moment / i:

    x        0.000000        Norm:                  0.007412
    y        0.007412
    z        0.000000        Norm / Bohr mag.:      2.031327


 Electric quadrupole transition moment:

   xx        0.388503
   yy       -0.349725        1/3*trace:             0.014240
   zz        0.003942
   xy        0.000000
   xz       -0.415837        Anisotropy:            0.963190
   yz        0.000000
	

Input. 

                             1 a excitation


 Total energy:                           -2486.721896788767    

 Excitation energy:                      0.2232721523357345E-01

 Excitation energy / eV:                 0.6075546990936264    

 Excitation energy / nm:                  2040.709160696689    

 Excitation energy / cm^(-1):             4900.257317947948    


 Oscillator strength:

    velocity representation:             0.7239785565166725E-05

    length representation:               0.7472091694219293E-04

    mixed representation:                0.1620137669579867E-04


 Rotatory strength:

    velocity representation:             0.3453247981258833E-05

    velocity rep. / 10^(-40)erg*cm^3:    0.2230964518344803    

    length representation:               0.1425092244094837E-04

    length rep. / 10^(-40)erg*cm^3:      0.9206782279171773    


 Dominant contributions:

    occ. orbital  energy / eV   virt. orbital  energy / eV   |coeff.|^2*100
   110 a   beta        -9.34    114 a   beta        -5.25         65.3
   113 a   beta        -8.43    114 a   beta        -5.25         10.6
   106 a   beta       -10.52    114 a   beta        -5.25          8.4
   110 a   beta        -9.34    115 a   beta        -4.41          4.9
   102 a   beta       -11.59    114 a   beta        -5.25          1.8
 

 Change of electron number:

             0.000000


 Electric transition dipole moment (velocity rep.):

    x       -0.007809        Norm:                  0.022054
    y        0.018838
    z        0.008400        Norm / debye:          0.056057


 Electric transition dipole moment (length rep.):

    x       -0.004553        Norm:                  0.070852
    y        0.026700
    z        0.065470        Norm / debye:          0.180088


 Magnetic transition dipole moment / i:

    x        0.002706        Norm:                  0.003038
    y        0.001374
    z       -0.000154        Norm / Bohr mag.:      0.832734


 Electric quadrupole transition moment:

   xx       -0.393458
   yy        0.483604        1/3*trace:             0.012132
   zz       -0.053751
   xy        0.118843
   xz       -0.168409        Anisotropy:            0.984457
   yz        0.291550		
	

Output text. 

<comment class="example.output" id="excitation">
      <module cmlx:templateRef="excitation">
        <list cmlx:templateRef="label">
          <scalar dataType="xsd:integer" dictRef="t:serial">1</scalar>
          <scalar dataType="xsd:string" dictRef="t:type">singlet</scalar>
          <scalar dataType="xsd:string" dictRef="t:label">a</scalar>
        </list>
        <module cmlx:templateRef="energies">
          <scalar dataType="xsd:double" dictRef="t:totalEnergy">-2746.252598530657</scalar>
          <scalar dataType="xsd:double" dictRef="t:excitationEnergy" units="nonsi:electronvolt">2.253635948754857</scalar>
        </module>
        <module cmlx:templateRef="oscillator">
          <scalar dataType="xsd:double" dictRef="t:velocity">4.630007707259613E-4</scalar>
        </module> 
        <module cmlx:templateRef="contributions">
          <array dataType="xsd:integer" dictRef="t:occOrbitalNumber" size="5">135 134 133 135 135</array>
          <array dataType="xsd:string" dictRef="t:occOrbitalLabel" size="5">a a a a a</array>
          <array dataType="xsd:double" dictRef="t:occEnergy" size="5">-11.72 -11.84 -11.88 -11.72 -11.72</array>
          <array dataType="xsd:integer" dictRef="t:virtOrbitalNumber" size="5">148 149 148 146 137</array>
          <array dataType="xsd:string" dictRef="t:virtOrbitalLabel" size="5">a a a a a</array>
          <array dataType="xsd:double" dictRef="t:virtEnergy" size="5">-5.04 -4.99 -5.04 -5.07 -7.6</array>
          <array dataType="xsd:double" dictRef="t:coeff" size="5">56.5 14.5 10.8 6.9 2.3</array>
        </module>
        <module cmlx:templateRef="dipole">
          <scalar dataType="xsd:double" dictRef="cc:x3">0.0</scalar>
          <scalar dataType="xsd:double" dictRef="cc:y3">0.091574</scalar>
          <scalar dataType="xsd:double" dictRef="cc:z3">0.0</scalar>
          <scalar dataType="xsd:double" dictRef="t:norm">0.091574</scalar>
          <scalar dataType="xsd:double" dictRef="t:normDebye">0.232758</scalar>
        </module> 
      </module>
	</comment>

Output text. 

<comment class="example.output2" id="excitation">
	 <module cmlx:templateRef="excitation">
	    <list cmlx:templateRef="label">
	        <scalar dataType="xsd:integer" dictRef="t:serial">1</scalar>
	        <scalar dataType="xsd:string" dictRef="t:label">a</scalar>
	     </list>
	     <module cmlx:templateRef="energies">
	        <scalar dataType="xsd:double" dictRef="t:totalEnergy">-2486.721896788767</scalar>
	        <scalar dataType="xsd:double" dictRef="t:excitationEnergy" units="nonsi:electronvolt">0.6075546990936264</scalar>
	     </module>
	     <module cmlx:templateRef="oscillator">
	        <scalar dataType="xsd:double" dictRef="t:velocity">0.7239785565166725E-05</scalar>
	     </module>
	     <module cmlx:templateRef="contributions">
	        <array dataType="xsd:integer" dictRef="t:occOrbitalNumber" size="5">110 113 106 110 102</array>
	        <array dataType="xsd:string" dictRef="t:occOrbitalLabel" size="5">a a a a a</array>
	        <array dataType="xsd:string" dictRef="t:occOrbitalSpin" size="5">beta beta beta beta beta</array>
	        <array dataType="xsd:double" dictRef="t:occEnergy" size="5">-9.34 -8.43 -10.52 -9.34 -11.59</array>
	        <array dataType="xsd:integer" dictRef="t:virtOrbitalNumber" size="5">114 114 114 115 114</array>
	        <array dataType="xsd:string" dictRef="t:virtOrbitalLabel" size="5">a a a a a</array>
	        <array dataType="xsd:string" dictRef="t:virtOrbitalSpin" size="5">beta beta beta beta beta</array>
	        <array dataType="xsd:double" dictRef="t:virtEnergy" size="5">-5.25 -5.25 -5.25 -4.41 -5.25</array>
	        <array dataType="xsd:double" dictRef="t:coeff" size="5">65.3 10.6 8.4 4.9 1.8</array>
	     </module>
	     <module cmlx:templateRef="dipole">
	        <scalar dataType="xsd:double" dictRef="cc:x3">-0.007809</scalar>
	        <scalar dataType="xsd:double" dictRef="t:norm">0.022054</scalar>
	        <scalar dataType="xsd:double" dictRef="cc:y3">0.018838</scalar>
	        <scalar dataType="xsd:double" dictRef="cc:z3">0.008400</scalar>
	        <scalar dataType="xsd:double" dictRef="t:normDebye">0.056057</scalar>
	     </module>
     </module>
	</comment>