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
1<comment class="example.output" id="dftd3">
2 <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
3 <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.005842657</scalar>
4 </module>
5</comment>
Template definition
1<templateList> <template pattern="\s*Dispersion\scorrection.*" endPattern=".*"> <record>\s*Dispersion\scorrection{F,o:dispcorr}</record>
2 </template>
3 </templateList>
4<transform process="move" xpath=".//cml:scalar" to="." />
5<transform process="delete" xpath=".//cml:module" />
6<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />