absorptionspec ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Orca log |
| id | absorptionspec |
| name | Absorption spectrum via transition electric dipole moments |
| pattern | \s*-{40,}$\s*ABSORPTION\sSPECTRUM\sVIA\sTRANSITION\sELECTRIC\sDIPOLE\sMOMENTS\s* |
| endPattern | \s* |
| endPattern2 | ~ |
| repeat | * |
| xml:base | tddft/absorptionspec.xml |
Input ​
-----------------------------------------------------------------------------
ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-----------------------------------------------------------------------------
State Energy Wavelength fosc T2 TX TY TZ
(cm-1) (nm) (au**2) (au) (au) (au)
-----------------------------------------------------------------------------
1 29807.7 335.5 1.632798447 18.03351 -4.19099 -0.67364 -0.12390
2 30437.9 328.5 0.000252876 0.00274 -0.04856 -0.01942 -0.00022
3 34273.5 291.8 0.000109617 0.00105 -0.01968 -0.00345 0.02557
4 35199.9 284.1 0.002539232 0.02375 0.01843 -0.15293 -0.00472
5 37302.5 268.1 0.034390618 0.30351 0.10272 0.53933 0.04567
6 37938.2 263.6 0.111849186 0.97058 -0.51212 -0.84047 -0.04380
7 38903.8 257.0 0.000967552 0.00819 0.03882 0.08108 0.01034
8 39000.6 256.4 0.003362080 0.02838 -0.16364 -0.03529 -0.01887
9 39875.8 250.8 0.000022730 0.00019 -0.01343 -0.00122 0.00243
10 42222.5 236.8 0.197053617 1.53644 1.17869 0.38089 0.04526
Input ​
----------------------------------------------------------------------------------------------------
ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
----------------------------------------------------------------------------------------------------
Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ
(eV) (cm-1) (nm) (au**2) (au) (au) (au)
----------------------------------------------------------------------------------------------------
0-2A -> 1-2A 1.332073 10743.9 930.8 0.010007041 0.30663 -0.48233 0.07647 0.26104
0-2A -> 2-2A 1.524400 12295.1 813.3 0.062397623 1.67075 -0.52171 0.44795 -1.09449
0-2A -> 3-2A 2.356220 19004.2 526.2 0.003697000 0.06404 0.21787 -0.03380 -0.12423
0-2A -> 4-2A 2.408123 19422.8 514.9 0.059134571 1.00232 -0.46656 0.10445 -0.87962
0-2A -> 5-2A 2.537263 20464.4 488.7 0.001891399 0.03043 0.08192 -0.00948 0.15371
0-2A -> 6-2A 2.598931 20961.8 477.1 0.018221777 0.28618 -0.18541 0.26790 -0.42430
0-2A -> 7-4A 2.829261 22819.5 438.2 0.000147186 0.00212 0.03997 -0.00718 -0.02177
0-2A -> 8-2A 2.893982 23341.5 428.4 0.000446334 0.00630 -0.07084 0.00959 0.03442
0-2A -> 9-4A 2.904960 23430.1 426.8 0.011483801 0.16136 0.19730 0.12422 0.32711
0-2A -> 10-4A 2.964220 23908.0 418.3 0.000773220 0.01065 -0.08935 0.01333 0.04986
Output text ​
xml
<comment class="example.output" id="absorptionspec">
<module cmlx:templateRef="absorptionspec">
<array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
<array dataType="xsd:double" dictRef="o:energy" size="10" units="nonsi:cm-1">29807.7 30437.9 34273.5 35199.9 37302.5 37938.2 38903.8 39000.6 39875.8 42222.5</array>
<array dataType="xsd:double" dictRef="o:wavelength" size="10">335.5 328.5 291.8 284.1 268.1 263.6 257.0 256.4 250.8 236.8</array>
<array dataType="xsd:double" dictRef="o:fosc" size="10">1.632798447 0.000252876 0.000109617 0.002539232 0.034390618 0.111849186 0.000967552 0.003362080 0.000022730 0.197053617</array>
<array dataType="xsd:double" dictRef="o:t2" size="10">18.03351 0.00274 0.00105 0.02375 0.30351 0.97058 0.00819 0.02838 0.00019 1.53644</array>
<array dataType="xsd:double" dictRef="o:tx" size="10">-4.19099 -0.04856 -0.01968 0.01843 0.10272 -0.51212 0.03882 -0.16364 -0.01343 1.17869</array>
<array dataType="xsd:double" dictRef="o:ty" size="10">-0.67364 -0.01942 -0.00345 -0.15293 0.53933 -0.84047 0.08108 -0.03529 -0.00122 0.38089</array>
<array dataType="xsd:double" dictRef="o:tz" size="10">-0.12390 -0.00022 0.02557 -0.00472 0.04567 -0.04380 0.01034 -0.01887 0.00243 0.04526</array>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="absorptionspec2">
<module cmlx:templateRef="absorptionspec">
<array dataType="xsd:string" delimiter="|" dictRef="o:transition" size="10">0-2A -> 1-2A|0-2A -> 2-2A|0-2A -> 3-2A|0-2A -> 4-2A|0-2A -> 5-2A|0-2A -> 6-2A|0-2A -> 7-4A|0-2A -> 8-2A|0-2A -> 9-4A|0-2A -> 10-4A</array>
<array dataType="xsd:double" dictRef="o:energyev" size="10" units="nonsi:electronvolt">1.332073 1.524400 2.356220 2.408123 2.537263 2.598931 2.829261 2.893982 2.904960 2.964220</array>
<array dataType="xsd:double" dictRef="o:energy" size="10" units="nonsi:cm-1">10743.9 12295.1 19004.2 19422.8 20464.4 20961.8 22819.5 23341.5 23430.1 23908.0</array>
<array dataType="xsd:double" dictRef="o:wavelength" size="10">930.8 813.3 526.2 514.9 488.7 477.1 438.2 428.4 426.8 418.3</array>
<array dataType="xsd:double" dictRef="o:fosc" size="10">0.010007041 0.062397623 0.003697000 0.059134571 0.001891399 0.018221777 0.000147186 0.000446334 0.011483801 0.000773220</array>
<array dataType="xsd:double" dictRef="o:t2" size="10">0.30663 1.67075 0.06404 1.00232 0.03043 0.28618 0.00212 0.00630 0.16136 0.01065</array>
<array dataType="xsd:double" dictRef="o:tx" size="10">-0.48233 -0.52171 0.21787 -0.46656 0.08192 -0.18541 0.03997 -0.07084 0.19730 -0.08935</array>
<array dataType="xsd:double" dictRef="o:ty" size="10">0.07647 0.44795 -0.03380 0.10445 -0.00948 0.26790 -0.00718 0.00959 0.12422 0.01333</array>
<array dataType="xsd:double" dictRef="o:tz" size="10">0.26104 -1.09449 -0.12423 -0.87962 0.15371 -0.42430 -0.02177 0.03442 0.32711 0.04986</array>
</module>
</comment>Template definition ​
xml
<record repeat="3" />
<templateList> <template id="orca5format" pattern="\s*State\s+Energy\s+Wavelength\s+fosc\s+T2\s+TX\s+TY\s+TZ\s*" endPattern="\s*" endPattern2="~"> <record repeat="3" /> <record repeat="*" makeArray="true">{I,cc:serial}{F,o:energy}{F,o:wavelength}{F,o:fosc}{F,o:t2}{F,o:tx}{F,o:ty}{F,o:tz}</record> <transform process="pullup" xpath=".//cml:array" repeat="2" />
</template> <template id="orca6format" pattern="\s*Transition\s+Energy\s+Energy\s+Wavelength\s+fosc\(D2\)\s+D2\s+DX\s+DY\s+DZ\s*" endPattern="\s*" endPattern2="~"> <record repeat="3" /> <record repeat="*">{X,o:transition}{F,o:energyev}{F,o:energy}{F,o:wavelength}{F,o:fosc}{F,o:t2}{F,o:tx}{F,o:ty}{F,o:tz}</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:transition']" delimiter="|" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:energyev']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:energy']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:wavelength']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:fosc']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:t2']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:tx']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:ty']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='o:tz']" /> <transform process="pullup" xpath=".//cml:array" repeat="3" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath="./cml:module" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='o:energy']" value="nonsi:cm-1" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='o:energyev']" value="nonsi:electronvolt" />