dftd3

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id dftd3
name DFT dispersion correction
pattern \s*-{40,}$s*DFTsDISPERS IONsCORRECTIONs*$.*$s*DFTD3.*
endPattern \ s*FINALsSINGLEsPOINTsENERGY.*
endPattern2 ~
endOffset 2
repeat *
keep last
xml:base job/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.

<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.

<templateList>  <template pattern="\s*Dispersion\scorrection.*" endPattern=".*">    <record>\s*Dispersion\scorrection{F,o:dispcorr}</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" />