l914_excitations

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l914_excitations
name Time-dependent DFT excitations
repeat *
pattern \s*Excitation energies and oscillator strengths:\s*
endPattern \s*SavETr.*
endOffset 1
xml:base l914/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>

Template definition.

<templateList repeat="*">  <template id="l914_excitations1" name="Time-dependent DFT excitations" repeat="*" pattern="\s*Excited State\s*\d.*" endPattern="\s*" endPattern2="~" offset="0" endOffset="1">    <record repeat="1" id="l914_excit1">\s*Excited State\s*{I,g:tddft_enumber}:\s*{A,g:tddft_ttype}\s*{F,g:tddft_eenergy}\s*eV\s*{F,g:tddft_wavelength}\s*nm\s*f={F,g:tddft_oscillator_strength}.*={F,g:tddft_s2}\s*</record>    <record repeat="*" id="l914_excit2">\s*{I,g:tddft_orbitalstart}\s*\->\s*{I,g:tddft_orbitalend}\s*{F,g:tddft_unknown}\s*</record>    <templateList>      <template id="l914_excitations1_total_ener" pattern="\s*Total\sEnergy.*" endPattern=".*" endPattern2="~">        <record id="l914_tote">\s*Total\s*Energy,\s*E\(.*\)\s*=\s*{F,g:tddft_totale}\s*</record>        <transform process="pullup" xpath=".//cml:list" />
            </template>
        </templateList>    <transform process="delete" xpath=".//cml:module[count(*)=0]" />
    </template>
</templateList>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />