excitedstates¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | excitedstates |
| name | TDDFT Excited States |
| pattern | \s*-{20,}\s*$\s*(TD-DFT.*|CIS-)EXCITED\sSTATES.* |
| endPattern | \s*$\s*-{10,} |
| endPattern2 | \s*\*{20,}\s* |
| endPattern3 | ~ |
| repeat | * |
| xml:base | tddft/excitedstates.xml |
Input
------------------------------------
TD-DFT/TDA EXCITED STATES (SINGLETS)
------------------------------------
the weight of the individual excitations are printed if larger than 0.01
STATE 1: E= 0.135814 au 3.696 eV 29807.7 cm**-1
57a -> 62a : 0.016564 (c= 0.12870193)
60a -> 61a : 0.917371 (c= 0.95779498)
STATE 2: E= 0.138685 au 3.774 eV 30437.9 cm**-1
59a -> 61a : 0.974818 (c= -0.98732887)
59a -> 64a : 0.017463 (c= -0.13214855)
STATE 3: E= 0.156161 au 4.249 eV 34273.5 cm**-1
54a -> 61a : 0.851979 (c= -0.92302726)
54a -> 64a : 0.021450 (c= 0.14645710)
55a -> 61a : 0.013888 (c= 0.11784878)
56a -> 61a : 0.102625 (c= 0.32035122)
STATE 4: E= 0.160383 au 4.364 eV 35199.9 cm**-1
57a -> 61a : 0.653589 (c= 0.80844850)
60a -> 62a : 0.314558 (c= -0.56085490)
STATE 5: E= 0.169963 au 4.625 eV 37302.5 cm**-1
53a -> 61a : 0.013704 (c= 0.11706288)
54a -> 63a : 0.018771 (c= 0.13700731)
54a -> 65a : 0.011145 (c= 0.10556849)
58a -> 61a : 0.904224 (c= -0.95090670)
60a -> 64a : 0.012155 (c= -0.11025148)
STATE 6: E= 0.172859 au 4.704 eV 37938.2 cm**-1
57a -> 61a : 0.315042 (c= -0.56128582)
57a -> 64a : 0.029119 (c= 0.17064165)
60a -> 62a : 0.607288 (c= -0.77928707)
STATE 7: E= 0.177259 au 4.823 eV 38903.8 cm**-1
54a -> 61a : 0.072841 (c= 0.26989101)
55a -> 61a : 0.693316 (c= 0.83265604)
56a -> 61a : 0.223679 (c= 0.47294757)
STATE 8: E= 0.177700 au 4.835 eV 39000.6 cm**-1
54a -> 61a : 0.045550 (c= 0.21342458)
55a -> 61a : 0.278073 (c= -0.52732671)
56a -> 61a : 0.660293 (c= 0.81258442)
STATE 9: E= 0.181688 au 4.944 eV 39875.8 cm**-1
58a -> 63a : 0.013631 (c= 0.11675201)
60a -> 63a : 0.954494 (c= 0.97698222)
60a -> 65a : 0.024787 (c= 0.15743778)
STATE 10: E= 0.192380 au 5.235 eV 42222.5 cm**-1
53a -> 61a : 0.636636 (c= -0.79789464)
60a -> 64a : 0.292660 (c= -0.54098073)
-----------------------------
Output text
<comment class="example.output" id="excitedstates">
<module cmlx:templateRef="excitedstates">
<scalar dataType="xsd:string" dictRef="o:type">SINGLET</scalar>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">1</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.135814</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="2">57 60</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="2">a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="2">62 61</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="2">a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="2">0.016564 0.917371</array>
<array dataType="xsd:double" dictRef="o:coeff" size="2">0.12870193 0.95779498</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">2</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.138685</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="2">59 59</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="2">a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="2">61 64</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="2">a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="2">0.974818 0.017463</array>
<array dataType="xsd:double" dictRef="o:coeff" size="2">-0.98732887 -0.13214855</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">3</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.156161</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="4">54 54 55 56</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="4">a a a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="4">61 64 61 61</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="4">a a a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="4">0.851979 0.021450 0.013888 0.102625</array>
<array dataType="xsd:double" dictRef="o:coeff" size="4">-0.92302726 0.14645710 0.11784878 0.32035122</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">4</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.160383</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="2">57 60</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="2">a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="2">61 62</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="2">a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="2">0.653589 0.314558</array>
<array dataType="xsd:double" dictRef="o:coeff" size="2">0.80844850 -0.56085490</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">5</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.169963</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">53 54 54 58 60</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="5">a a a a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="5">61 63 65 61 64</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="5">a a a a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="5">0.013704 0.018771 0.011145 0.904224 0.012155</array>
<array dataType="xsd:double" dictRef="o:coeff" size="5">0.11706288 0.13700731 0.10556849 -0.95090670 -0.11025148</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">6</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.172859</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">57 57 60</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">61 64 62</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.315042 0.029119 0.607288</array>
<array dataType="xsd:double" dictRef="o:coeff" size="3">-0.56128582 0.17064165 -0.77928707</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">7</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.177259</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">54 55 56</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">61 61 61</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.072841 0.693316 0.223679</array>
<array dataType="xsd:double" dictRef="o:coeff" size="3">0.26989101 0.83265604 0.47294757</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">8</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.177700</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">54 55 56</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">61 61 61</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.045550 0.278073 0.660293</array>
<array dataType="xsd:double" dictRef="o:coeff" size="3">0.21342458 -0.52732671 0.81258442</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">9</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.181688</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">58 60 60</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">63 63 65</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">a a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.013631 0.954494 0.024787</array>
<array dataType="xsd:double" dictRef="o:coeff" size="3">0.11675201 0.97698222 0.15743778</array>
</module>
<module cmlx:templateRef="root">
<scalar dataType="xsd:integer" dictRef="o:serial">10</scalar>
<scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.192380</scalar>
<array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="2">53 60</array>
<array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="2">a a</array>
<array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="2">61 64</array>
<array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="2">a a</array>
<array dataType="xsd:double" dictRef="o:occEnergy" size="2">0.636636 0.292660</array>
<array dataType="xsd:double" dictRef="o:coeff" size="2">-0.79789464 -0.54098073</array>
</module>
</module>
</comment>
Template definition
<record />
<record>.*\sEXCITED\sSTATES\s\({X,o:type}S\).*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<templateList> <template id="root" pattern="\s*STATE.*" endPattern="\s*" endPattern2="~" repeat="*"> <record>\s*STATE{I,o:serial}:\s*E={F,o:totalEnergy}.*</record> <record repeat="*" makeArray="true">{I,o:occOrbitalNumber}{A,o:occOrbitalLabel}->{I,o:virtOrbitalNumber}{A,o:virtOrbitalLabel}:{F,o:occEnergy}\(c={F,o:coeff}\)</record> <record repeat="*" makeArray="true">{I,o:occOrbitalNumber}{A,o:occOrbitalLabel}->{I,o:virtOrbitalNumber}{A,o:virtOrbitalLabel}:{F,o:occEnergy}\s*</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:array" />
<transform process="pullup" xpath=".//cml:scalar[not(@dictRef='o:type')]" repeat="2" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:totalEnergy']" value="nonsi:hartree" />