zero.point.energy¶
Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Attribute | Value |
---|---|
source | Turbomole log |
id | zero.point.energy |
name | Zero point vibration energy |
pattern | \s*\*{20,}\s*$\s*\*.*$\s*\*\s+zero\spoint\sVIBRATIONAL\senergy.* |
endPattern | \s*\*{20,}\s* |
xml:base | zero.point.energy.xml |
Input
**************************************************************
* *
* zero point VIBRATIONAL energy : 0.0598644 Hartree *
* SCF-energy : -228.9336374 *
* SCF + E(vib0) : -228.8737730 *
* *
**************************************************************
Output text
<comment class="example.output" id="zero.point.energy">
<module cmlx:templateRef="zero.point.energy">
<scalar dataType="xsd:double" dictRef="t:zeropoint" units="nonsi:hartree">0.0598644</scalar>
</module>
</comment>
Template definition
<record repeat="2" />
<record>\s*\*\s*zero\spoint\sVIBRATIONAL\senergy\s+:{F,t:zeropoint}Hartree.*</record>
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath="./cml:list" />