zero.point.energy

Turbomole log

Table 497. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idzero.point.energy
nameZero point vibration energy
pattern\s*\*{20,}\s*$\s*\*.*$\s*\*\s+zero\spoint\sVIBRATIONAL\senergy.*
endPattern\s*\*{20,}\s*
xml:basezero.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>