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+:&#123;F,t:zeropoint&#125;Hartree.*</record>
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath="./cml:list" />