l914_excitations¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| 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]" />