/codes/turbomole/populations-d3e46675 /codes/turbomole/spin.density-d3e46856
Implementation level
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | population.analysis |
| name | Population analysis |
| pattern | \s* ={10,}\s*$\s*(MULLIKENNATURAL)\sPOPULATION\sANALYSIS\s*\(.\).$\s*={10,}\s* |
| endPattern | \s*$\s*={10,}\s*$\s*$\s* |
| endPattern2 | \s*={10,}\s*$\s*\S+.$\s={10,}\s* |
| endOffset | 0 |
| repeat | * |
| xml:base | population/population.analysis.xml |
Comment
==============================================================================
MULLIKEN POPULATION ANALYSIS (CAO-BASIS)
BRUTTO POPULATIONS
values displayed are larger than 0.010000
atomic populations from total density:
- atom charge n(s) n(p) n(d) n(f) n(g)
1c -0.05111 3.23232 2.77390 0.04488 2c 0.05267 3.24420 2.65701 0.04612 3c -0.04145 3.22136 2.77473 0.04535 4c -0.05618 3.23473 2.77618 0.04528 5c -0.03783 3.22845 2.76448 0.04491
...
moments (from total density versus population analysis) <charge> = 0.000000 0.000000 <x > = 0.000000 0.000000 <y > = 0.000000 0.000000 <z > = -0.180549 -0.359936
Unpaired electrons from D(alpha)-D(beta)
- atom total n(s) n(p) n(d) n(f) n(g)
1c 0.02700 0.00135 0.02536 0.00029 3c 0.01605 0.00102 0.01501 0.00002 4c 0.02714 0.00248 0.02470 -0.00004 6c -0.01168 -0.00306 -0.00944 0.00083 7c 0.03551 0.00180 0.03336 0.00034
...
Template definition
<templateList> <template pattern="\s*(MULLIKEN|LOEWDIN|NATURAL)\sPOPULATION\sANALYSIS\s*\(.*\).*" endPattern=".*"> <record>{A,t:populationtype}\sPOPULATION\sANALYSIS.*</record> <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:populationtype']" repeat="2" />
</template> <xi:include href="population/populations.xml" /> <xi:include href="population/spin.density.xml" />
</templateList>
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:module[count(*) = 0]" />