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dftd3 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
iddftd3
nameDFT dispersion correction
pattern\s*-{40,}$\s*DFT\sDISPERSION\sCORRECTION\s*$.*$\s*DFTD3.*
endPattern\s*FINAL\sSINGLE\sPOINT\sENERGY.*
endPattern2~
endOffset2
repeat*
keeplast
xml:basejob/dftd3/dftd3.xml

Input ​

-------------------------------------------------------------------------------
                          DFT DISPERSION CORRECTION                            
                                                                               
                                DFTD3 V2.1  Rev 6                               
                          USING Becke-Johnson damping                          
-------------------------------------------------------------------------------
The default TPSS functional is recognized
Active option DFTDOPT                   ...         4   

molecular C6(AA) [au] = 660.736944 


            DFT-D V3
 parameters
 s6 scaling factor         :     1.0000 
 a1 scaling factor         :     0.4535 
 s8 scaling factor         :     1.9435 
 a2 scaling factor         :     4.4752 
 ad hoc parameters k1-k3   :    16.0000     1.3333    -4.0000 

 Edisp/kcal,au: -3.666322769917  -0.005842656614 
 E6   /kcal   :  -1.866910376 
 E8   /kcal   :  -1.799412394 
 % E8         :  49.079486643 

-------------------------   ----------------
Dispersion correction           -0.005842657
-------------------------   ----------------


-------------------------   --------------------
FINAL SINGLE POINT ENERGY      -192.035512466095
-------------------------   --------------------

Output text ​

xml
<comment class="example.output" id="dftd3">
    <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
       <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.005842657</scalar>
    </module>
</comment>

Template definition ​

xml
<templateList>  <template pattern="\s*Dispersion\scorrection.*" endPattern=".*">    <record>\s*Dispersion\scorrection&#123;F,o:dispcorr&#125;</record>
        </template>   
    </templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:module" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />