excitation¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | excitation |
| name | Root values |
| pattern | \s*.*excitation\s* |
| endPattern | \s*yz.* |
| endPattern3 | ~ |
| endOffset | 1 |
| repeat | * |
| xml:base | tddft/excitation.xml |
Input
1 singlet a excitation
Total energy: -2746.252598530657
Excitation energy: 0.8281956334307625E-01
Excitation energy / eV: 2.253635948754857
Excitation energy / nm: 550.1520512883641
Excitation energy / cm^(-1): 18176.79307945692
Oscillator strength:
velocity representation: 0.4630007707259613E-03
length representation: 0.2517378232789616E-03
mixed representation: 0.3414012393049747E-03
Rotatory strength:
velocity representation: 0.6787114468211505E-03
velocity rep. / 10^(-40)erg*cm^3: 43.84802841470074
length representation: 0.5004590569299578E-03
length rep. / 10^(-40)erg*cm^3: 32.33206549180494
Dominant contributions:
occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
135 a -11.72 148 a -5.04 56.5
134 a -11.84 149 a -4.99 14.5
133 a -11.88 148 a -5.04 10.8
135 a -11.72 146 a -5.07 6.9
135 a -11.72 137 a -7.60 2.3
Change of electron number:
0.000000
Electric transition dipole moment (velocity rep.):
x 0.000000 Norm: 0.091574
y 0.091574
z 0.000000 Norm / debye: 0.232758
Electric transition dipole moment (length rep.):
x 0.000000 Norm: 0.067523
y 0.067523
z 0.000000 Norm / debye: 0.171628
Magnetic transition dipole moment / i:
x 0.000000 Norm: 0.007412
y 0.007412
z 0.000000 Norm / Bohr mag.: 2.031327
Electric quadrupole transition moment:
xx 0.388503
yy -0.349725 1/3*trace: 0.014240
zz 0.003942
xy 0.000000
xz -0.415837 Anisotropy: 0.963190
yz 0.000000
Input
1 a excitation
Total energy: -2486.721896788767
Excitation energy: 0.2232721523357345E-01
Excitation energy / eV: 0.6075546990936264
Excitation energy / nm: 2040.709160696689
Excitation energy / cm^(-1): 4900.257317947948
Oscillator strength:
velocity representation: 0.7239785565166725E-05
length representation: 0.7472091694219293E-04
mixed representation: 0.1620137669579867E-04
Rotatory strength:
velocity representation: 0.3453247981258833E-05
velocity rep. / 10^(-40)erg*cm^3: 0.2230964518344803
length representation: 0.1425092244094837E-04
length rep. / 10^(-40)erg*cm^3: 0.9206782279171773
Dominant contributions:
occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110 a beta -9.34 114 a beta -5.25 65.3
113 a beta -8.43 114 a beta -5.25 10.6
106 a beta -10.52 114 a beta -5.25 8.4
110 a beta -9.34 115 a beta -4.41 4.9
102 a beta -11.59 114 a beta -5.25 1.8
Change of electron number:
0.000000
Electric transition dipole moment (velocity rep.):
x -0.007809 Norm: 0.022054
y 0.018838
z 0.008400 Norm / debye: 0.056057
Electric transition dipole moment (length rep.):
x -0.004553 Norm: 0.070852
y 0.026700
z 0.065470 Norm / debye: 0.180088
Magnetic transition dipole moment / i:
x 0.002706 Norm: 0.003038
y 0.001374
z -0.000154 Norm / Bohr mag.: 0.832734
Electric quadrupole transition moment:
xx -0.393458
yy 0.483604 1/3*trace: 0.012132
zz -0.053751
xy 0.118843
xz -0.168409 Anisotropy: 0.984457
yz 0.291550
Output text
<comment class="example.output" id="excitation">
<module cmlx:templateRef="excitation">
<list cmlx:templateRef="label">
<scalar dataType="xsd:integer" dictRef="t:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="t:type">singlet</scalar>
<scalar dataType="xsd:string" dictRef="t:label">a</scalar>
</list>
<module cmlx:templateRef="energies">
<scalar dataType="xsd:double" dictRef="t:totalEnergy">-2746.252598530657</scalar>
<scalar dataType="xsd:double" dictRef="t:excitationEnergy" units="nonsi:electronvolt">2.253635948754857</scalar>
</module>
<module cmlx:templateRef="oscillator">
<scalar dataType="xsd:double" dictRef="t:velocity">4.630007707259613E-4</scalar>
</module>
<module cmlx:templateRef="contributions">
<array dataType="xsd:integer" dictRef="t:occOrbitalNumber" size="5">135 134 133 135 135</array>
<array dataType="xsd:string" dictRef="t:occOrbitalLabel" size="5">a a a a a</array>
<array dataType="xsd:double" dictRef="t:occEnergy" size="5">-11.72 -11.84 -11.88 -11.72 -11.72</array>
<array dataType="xsd:integer" dictRef="t:virtOrbitalNumber" size="5">148 149 148 146 137</array>
<array dataType="xsd:string" dictRef="t:virtOrbitalLabel" size="5">a a a a a</array>
<array dataType="xsd:double" dictRef="t:virtEnergy" size="5">-5.04 -4.99 -5.04 -5.07 -7.6</array>
<array dataType="xsd:double" dictRef="t:coeff" size="5">56.5 14.5 10.8 6.9 2.3</array>
</module>
<module cmlx:templateRef="dipole">
<scalar dataType="xsd:double" dictRef="cc:x3">0.0</scalar>
<scalar dataType="xsd:double" dictRef="cc:y3">0.091574</scalar>
<scalar dataType="xsd:double" dictRef="cc:z3">0.0</scalar>
<scalar dataType="xsd:double" dictRef="t:norm">0.091574</scalar>
<scalar dataType="xsd:double" dictRef="t:normDebye">0.232758</scalar>
</module>
</module>
</comment>
Output text
<comment class="example.output2" id="excitation">
<module cmlx:templateRef="excitation">
<list cmlx:templateRef="label">
<scalar dataType="xsd:integer" dictRef="t:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="t:label">a</scalar>
</list>
<module cmlx:templateRef="energies">
<scalar dataType="xsd:double" dictRef="t:totalEnergy">-2486.721896788767</scalar>
<scalar dataType="xsd:double" dictRef="t:excitationEnergy" units="nonsi:electronvolt">0.6075546990936264</scalar>
</module>
<module cmlx:templateRef="oscillator">
<scalar dataType="xsd:double" dictRef="t:velocity">0.7239785565166725E-05</scalar>
</module>
<module cmlx:templateRef="contributions">
<array dataType="xsd:integer" dictRef="t:occOrbitalNumber" size="5">110 113 106 110 102</array>
<array dataType="xsd:string" dictRef="t:occOrbitalLabel" size="5">a a a a a</array>
<array dataType="xsd:string" dictRef="t:occOrbitalSpin" size="5">beta beta beta beta beta</array>
<array dataType="xsd:double" dictRef="t:occEnergy" size="5">-9.34 -8.43 -10.52 -9.34 -11.59</array>
<array dataType="xsd:integer" dictRef="t:virtOrbitalNumber" size="5">114 114 114 115 114</array>
<array dataType="xsd:string" dictRef="t:virtOrbitalLabel" size="5">a a a a a</array>
<array dataType="xsd:string" dictRef="t:virtOrbitalSpin" size="5">beta beta beta beta beta</array>
<array dataType="xsd:double" dictRef="t:virtEnergy" size="5">-5.25 -5.25 -5.25 -4.41 -5.25</array>
<array dataType="xsd:double" dictRef="t:coeff" size="5">65.3 10.6 8.4 4.9 1.8</array>
</module>
<module cmlx:templateRef="dipole">
<scalar dataType="xsd:double" dictRef="cc:x3">-0.007809</scalar>
<scalar dataType="xsd:double" dictRef="t:norm">0.022054</scalar>
<scalar dataType="xsd:double" dictRef="cc:y3">0.018838</scalar>
<scalar dataType="xsd:double" dictRef="cc:z3">0.008400</scalar>
<scalar dataType="xsd:double" dictRef="t:normDebye">0.056057</scalar>
</module>
</module>
</comment>
Template definition
<templateList> <template id="header" pattern="(\s+\w+){4}" endPattern=".*" endOffset="0"> <record id="label">{I,t:serial}{A,t:type}{A,t:label}excitation\s*</record>
</template> <template id="header" pattern="(\s+\w+){3}" endPattern=".*" endOffset="0"> <record id="label">{I,t:serial}{A,t:label}excitation\s*</record>
</template>
</templateList>
<templateList> <template id="energies" pattern="\s*Total\senergy.*" endPattern="\s*Excitation.*cm.*" endOffset="1"> <record id="energy">\s*Total\senergy:{F,t:totalEnergy}</record> <record repeat="3" /> <record>\s*Excitation\senergy\s\/\seV:{F,t:excitationEnergy}</record> <record repeat="*" />
</template> <template id="oscillator" pattern="\s*Oscillator\s*strength.*" endPattern="\s*mixed\srepresentation.*"> <record repeat="2" /> <record>\s*velocity\srepresentation:{E,t:velocity}</record> <record repeat="*" />
</template> <template id="contributions" pattern="\s*Dominant\scontributions:.*" endPattern="\s\w.*$\s*" endOffset="0"> <record repeat="3" /> <templateList> <template id="open" pattern=".*(alpha|beta).*" endPattern="~"> <record repeat="*" makeArray="true">{I,t:occOrbitalNumber}{A,t:occOrbitalLabel}{A,t:occOrbitalSpin}{F,t:occEnergy}{I,t:virtOrbitalNumber}{A,t:virtOrbitalLabel}{A,t:virtOrbitalSpin}{F,t:virtEnergy}{F,t:coeff}</record> <transform process="pullup" xpath=".//cml:array" repeat="2" />
</template> <template id="closed" pattern=".*" endPattern=""> <record repeat="*" makeArray="true">{I,t:occOrbitalNumber}{A,t:occOrbitalLabel}{F,t:occEnergy}{I,t:virtOrbitalNumber}{A,t:virtOrbitalLabel}{F,t:virtEnergy}{F,t:coeff}</record> <transform process="pullup" xpath=".//cml:array" repeat="2" />
</template>
</templateList>
</template> <template id="contributions" pattern="\s*Dominant\scontributions:.*" endPattern="\s\w.*$\s*" endOffset="0"> <record repeat="3" /> <record repeat="*" makeArray="true">{I,t:occOrbitalNumber}{A,t:occOrbitalLabel}{F,t:occEnergy}{I,t:virtOrbitalNumber}{A,t:virtOrbitalLabel}{F,t:virtEnergy}{F,t:coeff}</record> <transform process="pullup" xpath=".//cml:array" />
</template> <template id="dipole" pattern="\s*Electric\stransition\sdipole\smoment\s*\(velocity\srep.*" endPattern="\s*z.*" endOffset="1"> <record repeat="2" /> <record>\s*x{F,cc:x3}Norm:{F,t:norm}</record> <record>\s*y{F,cc:y3}</record> <record>\s*z{F,cc:z3}Norm\s/\sdebye:{F,t:normDebye}</record> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:x3']" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:z3']" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:norm']" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:normDebye']" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" />
</template>
</templateList>
<transform process="pullup" xpath=".//cml:module[@ cmlx:templateRef='header']/cml:list" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:excitationEnergy']" value="nonsi:electronvolt" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />