mulliken
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
mulliken |
name |
mulliken |
repeat |
* |
newline |
$ |
pattern |
\s*Mulliken\s*([Aa]tomic)?\s*charges:\s* |
endPattern |
\s*Charge=.* |
endOffset |
1 |
xml:base |
l601/l601.mulliken.xml |
Input
Mulliken atomic charges:
1
1 C -0.619218
2 H 0.154804
3 H 0.154804
4 H 0.154804
5 H 0.154804
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
2 H 0.000000
3 H 0.000000
4 H 0.000000
5 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 36.2154
Charge= 0.0000 electrons
Output text
1<comment class="example.output" id="l601.mulliken">
2 <module cmlx:templateRef="mulliken">
3 <module cmlx:lineCount="8" cmlx:templateRef="l601.mullik">
4 <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
5 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
6 <list cmlx:lineCount="5" cmlx:templateRef="row">
7 <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
8 <array dataType="xsd:string" dictRef="cc:elementType" size="5">C H H H H</array>
9 <array dataType="xsd:double" dictRef="x:charge" size="5">-0.619218 0.154804 0.154804 0.154804 0.154804</array>
10 </list>
11 <scalar dataType="xsd:string" dictRef="x:type">Mulliken</scalar>
12 <scalar dataType="xsd:double" dictRef="x:chargesum">0.0</scalar>
13 </module>
14 <module cmlx:lineCount="8" cmlx:templateRef="l601.mullik">
15 <scalar dataType="xsd:string" dictRef="g:title">Atomic charges with hydrogens summed into heavy atoms:</scalar>
16 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
17 <list cmlx:lineCount="5" cmlx:templateRef="row">
18 <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
19 <array dataType="xsd:string" dictRef="cc:elementType" size="5">C H H H H</array>
20 <array dataType="xsd:double" dictRef="x:charge" size="5">0.0 0.0 0.0 0.0 0.0</array>
21 </list>
22 <scalar dataType="xsd:string" dictRef="x:type">Mulliken</scalar>
23 <scalar dataType="xsd:double" dictRef="x:chargesum">0.0</scalar>
24 </module>
25 <scalar dataType="xsd:double" dictRef="g:electextent2">36.2154</scalar>
26 <scalar dataType="xsd:double" dictRef="g:charge">0.0</scalar>
27 </module>
28 </comment>
Template definition
1<templateList> <template id="l601.mullik" repeat="*" pattern=".*[Aa]tomic\scharges.*|\s*Mulliken\scharges.*|\s+Atomic\scharges\swith\shydrogens\ssummed.*|\s+APT\satomic\scharges.*|\s+Mulliken\scharges\swith\shydrogens.*" endPattern="\s*Sum of.*" endOffset="1"> <record id="title">{X,g:title}</record> <record id="serial">{I,cc:serial}</record> <record id="row" makeArray="true" repeat="*">{I,cc:serial}{A,cc:elementType}{F,x:charge}</record> <record id="sum">\s+Sum\sof.*={F,x:chargesum}</record>
2 </template> <template id="l601.spatial" pattern="\s*Electronic spatial extent.*" repeat="*" endPattern=".*" endOffset="0"> <record id="l601.elect">\s*Electronic spatial extent.*={F,g:electextent2}\s*</record>
3 </template> <template id="l601.charge" pattern="\s*Charge\s*=.*" repeat="*" endPattern=".*" endOffset="0"> <record id="l601.charge">\s*Charge=\s*{F,g:charge}\s*electrons\s*</record>
4 </template> <template pattern="\s*" endPattern=".*"> <record repeat="1" />
5 </template> <xi:include href="l601.mullikenspin.xml" />
6 </templateList>
7<transform process="pullup" xpath=".//cml:scalar" />
8<transform process="pullup" xpath=".//cml:list/cml:scalar" />
9<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='l601.spatial']/cml:scalar" />
10<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='l601.charge']/cml:scalar" />
11<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='l601.spatial']" />
12<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='l601.charge']" />
13<transform process="delete" xpath=".//cml:list[count(*)=0]" />
14<transform process="delete" xpath=".//cml:list[count(*)=0]" />