orbital.energies.zora
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
ADF log |
id |
orbital.energies.zora |
name |
Scaled ZORA Orbital Energies, per Irrep and Spin |
pattern |
\s*Scaled\sZORA\sOrbital\sEnergies,\sper\sIrrep\sand\sSpin.* |
endPattern |
\s*$.*$\s*={1,10}.* |
endPattern2 |
\s*$\s*={1,10}.* |
endPattern3 |
~ |
endOffset |
0 |
repeat |
* |
xml:base |
results/orbital.energies.zora.xml |
Input
Scaled ZORA Orbital Energies, per Irrep and Spin:
=================================================
Occup E (au) E (eV) Diff (eV) with prev. cycle
----- -------------------- ------ --------------------------
A
203 2.000 -0.26799453494505E+00 -7.293 -8.29E-06
204 2.000 -0.26787674718554E+00 -7.289 -9.53E-06
205 2.000 -0.26543621800800E+00 -7.223 -5.77E-06
206 2.000 -0.26542577295741E+00 -7.223 -2.83E-06
207 2.000 -0.26534384981149E+00 -7.220 -4.78E-06
208 2.000 -0.25938418557305E+00 -7.058 -4.71E-06
209 2.000 -0.25930913648310E+00 -7.056 -4.44E-06
210 2.000 -0.25909320570560E+00 -7.050 -4.24E-06
211 2.000 -0.24962811826665E+00 -6.793 -3.74E-06
212 2.000 -0.24954935473765E+00 -6.791 -5.27E-06
213 0.000 -0.17159990985412E+00 -4.669
214 0.000 -0.17151397062575E+00 -4.667
215 0.000 -0.15871426935881E+00 -4.319
216 0.000 -0.15852383265612E+00 -4.314
217 0.000 -0.15838074437314E+00 -4.310
218 0.000 -0.14101919604084E+00 -3.837
219 0.000 -0.14083030492318E+00 -3.832
220 0.000 -0.14077423190854E+00 -3.831
221 0.000 -0.13886798092112E+00 -3.779
222 0.000 -0.13641178885529E+00 -3.712
HOMO : 212 A -0.24954935473765E+00
LUMO : 213 A -0.17159990985412E+00
cosmo_calcen: 0.5 (esolb+esolc) (Hartrees) = -0.376338
Solvation energy (screening term,uncorrected) = -236.155985 kcal/mol
Solvation energy (dispersion and cavitation terms) = 1.103434 kcal/mol
Solvation Energy Contributions (Hartrees)
esola esolb+esolc
0.37633848 -0.75267695
esol last cycle -0.37633848
Scaled ZORA Orbital Energies of the Core Orbitals:
==================================================
Input
Scaled ZORA Orbital Energies, per Irrep and Spin:
=================================================
Occup E (au) E (eV) Diff (eV) with prev. cycle
----- -------------------- ------ --------------------------
S
1 2.000 -0.88681592669345E+00 -24.131 -2.56E-11
2 0.000 0.89840433219722E+00 24.447
3 0.000 0.29556668859678E+02 804.278
P
1 4.000 -0.33794335091447E+00 -9.196 -2.46E-11
2 0.000 0.35464320986905E+00 9.650
3 0.000 0.38296134087112E+01 104.209
D
1 0.000 0.10608708589688E+01 28.868
Partially Occupied:
1 P -0.33794335091447E+00
HOMO : 1 S -0.88681592669345E+00
LUMO : 2 P 0.35464320986905E+00
Orbital Energies, all Irreps
========================================
Output text
1<comment class="example.output" id="orbital.energies.zora">
2 <module cmlx:templateRef="orbital.energies.zora">
3 <list cmlx:templateRef="energies" dictRef="energies">
4 <array dataType="xsd:integer" dictRef="cc:serial" size="20">203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
5 <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
6 <array dataType="xsd:double" dictRef="cc:energy" size="20" units="nonsi:electronvolt">-7.293 -7.289 -7.223 -7.223 -7.220 -7.058 -7.056 -7.050 -6.793 -6.791 -4.669 -4.667 -4.319 -4.314 -4.310 -3.837 -3.832 -3.831 -3.779 -3.712</array>
7 <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
8 </list>
9 </module>
10 </comment>
Output text
1<comment class="example.output" id="orbital.energies.zora">
2 <module cmlx:templateRef="orbital.energies.zora">
3 <list cmlx:templateRef="energies" dictRef="energies">
4 <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 1 2 3 1</array>
5 <array dataType="xsd:double" dictRef="cc:occup" size="7">2.000 0.000 0.000 4.000 0.000 0.000 0.000</array>
6 <array dataType="xsd:double" dictRef="cc:energy" size="7" units="nonsi:electronvolt">-24.131 24.447 804.278 -9.196 9.650 104.209 28.868</array>
7 <array dataType="xsd:string" dictRef="cc:irrep" size="7">S S S P P P D</array>
8 </list>
9 </module>
10 </comment>
Template definition
1<record repeat="4" />
2<templateList> <template id="section" pattern="\s*\S+\s*" endPattern="\s*\S+\s*" endPattern2="~" endOffset="0" repeat="*"> <record>{A,cc:irrep}</record> <record repeat="*">{I,cc:serial}{F,cc:occup}\s+\S+\s+{F,cc:energy}.*</record> <transform process="addChild" xpath="./cml:list/cml:list" elementName="cml:scalar" dictRef="cc:irrep" /> <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='cc:irrep']" name="dataType" value="xsd:string" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:irrep']" value="$string(ancestor::cml:module[@cmlx:templateRef='section']//cml:scalar[@dictRef='cc:irrep' and text() != ''])" />
3 </template>
4 </templateList>
5<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='section']/cml:list/cml:scalar" />
6<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
7<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:spin']" />
8<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occup']" />
9<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:energy']" />
10<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:irrep']" />
11<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />
12<transform process="move" xpath=".//cml:array" to="." />
13<transform process="delete" xpath=".//cml:module" />
14<transform process="delete" xpath=".//cml:list[count(*) = 0 ]" />
15<transform process="delete" xpath=".//cml:list[count(*) = 0 ]" />
16<transform process="addChild" xpath="." elementName="cml:list" dictRef="energies" />
17<transform process="addAttribute" xpath="./cml:list[@dictRef='energies']" name="cmlx:templateRef" value="energies" />
18<transform process="move" xpath=".//cml:array" to=".//cml:list" />