l601.mullikenspin ​
Implementation level ​
Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Template attributes ​
Attribute | Value |
---|---|
source | Gaussian log |
id | l601.mullikenspin |
name | l601.mullikenspin |
pattern | \s+Mulliken\satomic\sspin\sdensities:.* |
endPattern | \s+Sum\sof\sMulliken.* |
endOffset | 1 |
repeat | * |
xml:base | l601.mullikenspin.xml |
Input ​
Mulliken atomic spin densities:
1
1 C 0.002225
2 C 0.003585
3 C -0.055895
4 C 0.952100
5 C -0.074048
6 C 0.005545
7 H -0.000392
8 H -0.000302
9 H 0.059828
10 H -0.043572
11 H 0.027173
12 H 0.001472
13 H -0.000191
14 H 0.053241
15 H 0.000353
16 H -0.001111
17 O 0.059815
18 H 0.010174
Sum of Mulliken spin densities= 1.00000
Current template has input comments defined but it's output is missing, please notify software developers.
Template definition ​
xml
<record repeat="1" />
<record repeat="1" />
<record id="row" makeArray="true" repeat="*">{I,cc:serial}{A,cc:elementType}{F,x:charge}</record>
<record id="sum">\s*Sum\sof\sMulliken.*={F,x:density.sum}</record>
<transform process="pullup" xpath="./cml:list/cml:array" repeat="1" />
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />