excitation

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id excitation
name Root values
pattern \s*.*excitation\s*
endPattern \s*yz.*
endPattern3 ~
endOffset 1
repeat *
xml:base tddft/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>

Template definition.

<templateList>  <template id="header" pattern="(\s+\w+){4}" endPattern=".*" endOffset="0">    <record id="label">{I,t:serial}{A,t:type}{A,t:label}excitation\s*</record>
        </template>  <template id="header" pattern="(\s+\w+){3}" endPattern=".*" endOffset="0">    <record id="label">{I,t:serial}{A,t:label}excitation\s*</record>
        </template>
    </templateList>
<templateList>  <template id="energies" pattern="\s*Total\senergy.*" endPattern="\s*Excitation.*cm.*" endOffset="1">    <record id="energy">\s*Total\senergy:{F,t:totalEnergy}</record>    <record repeat="3" />    <record>\s*Excitation\senergy\s\/\seV:{F,t:excitationEnergy}</record>    <record repeat="*" />
        </template>  <template id="oscillator" pattern="\s*Oscillator\s*strength.*" endPattern="\s*mixed\srepresentation.*">    <record repeat="2" />    <record>\s*velocity\srepresentation:{E,t:velocity}</record>    <record repeat="*" />
        </template>  <template id="contributions" pattern="\s*Dominant\scontributions:.*" endPattern="\s\w.*$\s*" endOffset="0">    <record repeat="3" />    <templateList>      <template id="open" pattern=".*(alpha|beta).*" endPattern="~">        <record repeat="*" makeArray="true">{I,t:occOrbitalNumber}{A,t:occOrbitalLabel}{A,t:occOrbitalSpin}{F,t:occEnergy}{I,t:virtOrbitalNumber}{A,t:virtOrbitalLabel}{A,t:virtOrbitalSpin}{F,t:virtEnergy}{F,t:coeff}</record>        <transform process="pullup" xpath=".//cml:array" repeat="2" />
                </template>      <template id="closed" pattern=".*" endPattern="">        <record repeat="*" makeArray="true">{I,t:occOrbitalNumber}{A,t:occOrbitalLabel}{F,t:occEnergy}{I,t:virtOrbitalNumber}{A,t:virtOrbitalLabel}{F,t:virtEnergy}{F,t:coeff}</record>        <transform process="pullup" xpath=".//cml:array" repeat="2" />
                </template>
            </templateList>
        </template>  <template id="contributions" pattern="\s*Dominant\scontributions:.*" endPattern="\s\w.*$\s*" endOffset="0">    <record repeat="3" />    <record repeat="*" makeArray="true">{I,t:occOrbitalNumber}{A,t:occOrbitalLabel}{F,t:occEnergy}{I,t:virtOrbitalNumber}{A,t:virtOrbitalLabel}{F,t:virtEnergy}{F,t:coeff}</record>    <transform process="pullup" xpath=".//cml:array" />
        </template>  <template id="dipole" pattern="\s*Electric\stransition\sdipole\smoment\s*\(velocity\srep.*" endPattern="\s*z.*" endOffset="1">    <record repeat="2" />    <record>\s*x{F,cc:x3}Norm:{F,t:norm}</record>    <record>\s*y{F,cc:y3}</record>    <record>\s*z{F,cc:z3}Norm\s/\sdebye:{F,t:normDebye}</record>    <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:x3']" />    <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:z3']" />    <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:norm']" />    <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:normDebye']" />    <transform process="delete" xpath=".//cml:list[count(*)=0]" />
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:module[@ cmlx:templateRef='header']/cml:list" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:excitationEnergy']" value="nonsi:electronvolt" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />