l925
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l925 |
name |
Excited State Electron Transfer (EET) model |
pattern |
\s+\(Enter.*l925.exe\).* |
pattern2 |
\s*Electronic\sCoupling\sfor\sExcitation\sEnergy\sTranfer.* |
endPattern |
\s+Leave\sLink\s+925.* |
endPattern2 |
\s*Solvent\sscreening.*$\s*$\s*((?!Frag).)* |
endOffset |
1 |
xml:base |
l925.xml |
Input
(Enter /prod/apps/gaussian/g16b1/l925.exe)
===============================================================================
Electronic Coupling for Excitation Energy Tranfer
===============================================================================
...
Frag= 2 State= 1 (w= 2.0665 eV) <=> Frag= 1 State= 1 (w= 2.0804 eV)
delta-w = -0.013942398 eV
Coulomb = 0.011157674 eV
Exact-exchange = 0.000011525 eV
Exchange-correlation = 0.000010188 eV
w-avg*Overlap = -0.000101217 eV (w-avg= 2.0734 eV, Ovlp=-0.488162D-04)
Explicit solvent-mediated = -0.004833838 eV
Total coupling = 0.006244332 eV
Solvent screening = 0.563660992
...
Frag= 2 State= 6 (w= 3.6275 eV) <=> Frag= 1 State= 4 (w= 3.4316 eV)
delta-w = 0.195884381 eV
Coulomb = -0.010913268 eV
Exact-exchange = 0.000010434 eV
Exchange-correlation = 0.000007568 eV
w-avg*Overlap = 0.000074981 eV (w-avg= 3.5295 eV, Ovlp= 0.212440D-04)
Explicit solvent-mediated = 0.004456485 eV
Total coupling = -0.006363800 eV
Solvent screening = 0.588136054
Frag= 2 State= 6 (w= 3.6275 eV) <=> Frag= 1 State= 5 (w= 3.4728 eV)
delta-w = 0.154702017 eV
Coulomb = -0.007584035 eV
Exact-exchange = 0.000001175 eV
Exchange-correlation = -0.000000136 eV
w-avg*Overlap = 0.000064985 eV (w-avg= 3.5501 eV, Ovlp= 0.183051D-04)
Explicit solvent-mediated = 0.003225158 eV
Total coupling = -0.004292852 eV
Solvent screening = 0.571009070
Frag= 2 State= 6 (w= 3.6275 eV) <=> Frag= 1 State= 6 (w= 3.5565 eV)
delta-w = 0.070920227 eV
Coulomb = 0.000420163 eV
Exact-exchange = 0.000001654 eV
Exchange-correlation = 0.000000121 eV
w-avg*Overlap = -0.000003315 eV (w-avg= 3.5920 eV, Ovlp=-0.922768D-06)
Explicit solvent-mediated = -0.000163157 eV
Total coupling = 0.000255466 eV
Solvent screening = 0.610253206
Leave Link 925 at Fri Jan 8 20:59:16 2021, MaxMem= 1572864000 cpu: 36670.9 elap: 4667.3
Output text
1<comment class="example.output" id="l925">
2 <module cmlx:templateRef="l925">
3 <module cmlx:templateRef="ecoupling">
4 <array dataType="xsd:integer" dictRef="g:fragmentA" size="36">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
5 <array dataType="xsd:integer" dictRef="g:stateA" size="36">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
6 <array dataType="xsd:double" dictRef="g:wA" units="nonsi:electronvolt" size="36">2.0665 2.0665 2.0665 2.0665 2.0665 2.0665 2.4099 2.4099 2.4099 2.4099 2.4099 2.4099 3.2359 3.2359 3.2359 3.2359 3.2359 3.2359 3.4128 3.4128 3.4128 3.4128 3.4128 3.4128 3.4582 3.4582 3.4582 3.4582 3.4582 3.4582 3.6275 3.6275 3.6275 3.6275 3.6275 3.6275</array>
7 <array dataType="xsd:integer" dictRef="g:fragmentB" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
8 <array dataType="xsd:integer" dictRef="g:stateB" size="36">1 2 3 4 5 6 1 2 3 4 5 6 1 2 3 4 5 6 1 2 3 4 5 6 1 2 3 4 5 6 1 2 3 4 5 6</array>
9 <array dataType="xsd:double" dictRef="g:wB" units="nonsi:electronvolt" size="36">2.0804 2.3918 3.2653 3.4316 3.4728 3.5565 2.0804 2.3918 3.2653 3.4316 3.4728 3.5565 2.0804 2.3918 3.2653 3.4316 3.4728 3.5565 2.0804 2.3918 3.2653 3.4316 3.4728 3.5565 2.0804 2.3918 3.2653 3.4316 3.4728 3.5565 2.0804 2.3918 3.2653 3.4316 3.4728 3.5565</array>
10 <array dataType="xsd:double" dictRef="g:coupling" units="nonsi:electronvolt" size="36">0.006244332 -0.004300899 -0.005109001 -0.012362113 -0.005331146 0.001686512 -0.002427520 0.003171644 0.008520093 0.006203144 0.001016240 -0.001295363 -0.007851016 -0.004324292 -0.030453475 0.011951745 0.018745528 0.002907796 -0.010538382 0.010292411 0.018925171 0.024595170 0.008664806 -0.003482754 0.007543389 -0.001341289 0.000414214 -0.011650240 -0.007756489 0.000445679 0.003983123 -0.000769178 0.000281153 -0.006363800 -0.004292852 0.000255466</array>
11 </module>
12 </module>
13 </comment>
Template definition
1<templateList> <template id="ecoupling" pattern="\s*Frag=.*State=.*" endPattern="\s*Solvent\sscreening.*" endOffset="1" repeat="*"> <record>\s*Frag={I,g:fragmentA}State={I,g:stateA}\(w={F,g:wA}eV\).*Frag={I,g:fragmentB}State={I,g:stateB}\(w={F,g:wB}eV\)</record> <record repeat="7" /> <record>\s*Total\scoupling\s*={F,g:coupling}eV</record>
2 </template>
3 </templateList>
4<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:fragmentA']" />
5<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:stateA']" />
6<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:wA']" />
7<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:fragmentB']" />
8<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:stateB']" />
9<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:wB']" />
10<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:coupling']" />
11<transform process="addUnits" xpath=".//cml:array[@dictRef='g:wA']" value="nonsi:electronvolt" />
12<transform process="addUnits" xpath=".//cml:array[@dictRef='g:wB']" value="nonsi:electronvolt" />
13<transform process="addUnits" xpath=".//cml:array[@dictRef='g:coupling']" value="nonsi:electronvolt" />
14<transform process="pullup" xpath=".//cml:list/cml:list/cml:array" repeat="2" />
15<transform process="pullup" xpath=".//cml:list/cml:array" />
16<transform process="delete" xpath=".//cml:list" />
17<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='ecoupling' and count(*) = 0]" />