dftd3¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | dftd3 |
| name | DFT dispersion correction |
| pattern | \s*-{40,}$\s*DFT\sDISPERSION\sCORRECTION\s*$.*$\s*DFTD3.* |
| endPattern | \s*FINAL\sSINGLE\sPOINT\sENERGY.* |
| 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" />