zero.point.energy

Implementation level
Type	Status
CML extraction template
HTML5 representation

Template attributes
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" />