l914_excitations

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

 1<comment class="example.output" id="l914_excitations">
 2<module cmlx:templateRef="l914_excitations">
 3  <module cmlx:lineCount="6" cmlx:templateRef="l914_excitations1">
 4    <list cmlx:templateRef="l914_excit1">
 5      <list>
 6        <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
 7        <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
 8        <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.3467</scalar>
 9        <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">370.46</scalar>
10        <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.5317</scalar>
11        <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
12      </list>
13    </list>
14    <list cmlx:templateRef="l914_excit2">
15      <list>
16        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
17        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
18        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.6979</scalar>
19      </list>
20    </list>
21    <list cmlx:templateRef="l914_tote">
22      <scalar dataType="xsd:double" dictRef="g:tddft_totale">-974.346712524</scalar>
23    </list>
24  </module>
25  <module cmlx:lineCount="4" cmlx:templateRef="l914_excitations1">
26    <list cmlx:templateRef="l914_excit1">
27      <list>
28        <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
29        <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
30        <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.8907</scalar>
31        <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">318.67</scalar>
32        <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0065</scalar>
33        <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
34      </list>
35    </list>
36    <list cmlx:templateRef="l914_excit2">
37      <list>
38        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">74</scalar>
39        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
40        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66892</scalar>
41      </list>
42      <list>
43        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
44        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">77</scalar>
45        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20436</scalar>
46      </list>
47    </list>
48  </module>
49  <module cmlx:lineCount="5" cmlx:templateRef="l914_excitations1">
50    <list cmlx:templateRef="l914_excit1">
51      <list>
52        <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
53        <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
54        <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.2803</scalar>
55        <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">289.66</scalar>
56        <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0019</scalar>
57        <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
58      </list>
59    </list>
60    <list cmlx:templateRef="l914_excit2">
61      <list>
62        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">72</scalar>
63        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
64        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25494</scalar>
65      </list>
66      <list>
67        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">73</scalar>
68        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
69        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63171</scalar>
70      </list>
71      <list>
72        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
73        <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">77</scalar>
74        <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13245</scalar>
75      </list>
76    </list>
77  </module>
78</module>
79</comment>

Template definition

1<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" />
2            </template>
3        </templateList>    <transform process="delete" xpath=".//cml:module[count(*)=0]" />
4    </template>
5</templateList>
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
7<transform process="delete" xpath=".//cml:list[count(*)=0]" />