l914_excitations

Gaussian log

Table 335. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl914_excitations
nameTime-dependent DFT excitations
repeat*
pattern\s*Excitation energies and oscillator strengths:\s*
endPattern\s*SavETr.*
endOffset2
xml:basel914/l914_excitations.xml


Input. 


 Excited State   1:      Singlet-A      3.3467 eV  370.46 nm  f=0.5317  <S**2>=0.000
      75 -> 76         0.69790
 This state for optimization and/or second-order correction.
 Total Energy, E(TD-HF/TD-KS) =  -974.346712524    
 Copying the excited state density for this state as the 1-particle RhoCI density.
 
 Excited State   2:      Singlet-A      3.8907 eV  318.67 nm  f=0.0065  <S**2>=0.000
      74 -> 76         0.66892
      75 -> 77         0.20436
 
 Excited State   3:      Singlet-A      4.2803 eV  289.66 nm  f=0.0019  <S**2>=0.000
      72 -> 76        -0.25494
      73 -> 76         0.63171
      75 -> 77        -0.13245
SavETr:  write IOETrn=   770 NScale= 10 NData=  16 NLR=1 LETran=      64.
  

Output text. 

<comment class="example.output" id="l914_excitations">
<module cmlx:templateRef="l914_excitations">
  <module cmlx:lineCount="6" cmlx:templateRef="l914_excitations1">
    <list cmlx:templateRef="l914_excit1">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
        <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.3467</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">370.46</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.5317</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
      </list>
    </list>
    <list cmlx:templateRef="l914_excit2">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.6979</scalar>
      </list>
    </list>
    <list cmlx:templateRef="l914_tote">
      <scalar dataType="xsd:double" dictRef="g:tddft_totale">-974.346712524</scalar>
    </list>
  </module>
  <module cmlx:lineCount="4" cmlx:templateRef="l914_excitations1">
    <list cmlx:templateRef="l914_excit1">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
        <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.8907</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">318.67</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0065</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
      </list>
    </list>
    <list cmlx:templateRef="l914_excit2">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">74</scalar>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66892</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">77</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20436</scalar>
      </list>
    </list>
  </module>
  <module cmlx:lineCount="5" cmlx:templateRef="l914_excitations1">
    <list cmlx:templateRef="l914_excit1">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
        <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.2803</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">289.66</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0019</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
      </list>
    </list>
    <list cmlx:templateRef="l914_excit2">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">72</scalar>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25494</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">73</scalar>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63171</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">77</scalar>
        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13245</scalar>
      </list>
    </list>
  </module>
</module>
</comment>