l502.pcm
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Gaussian log |
id |
l502.pcm |
name |
l502.pcm |
pattern |
\sVariational\sPCM\sresults.* |
endPattern |
\s+After\sPCM\scorrections,\sthe\sSCF\senergy\sis.* |
endOffset |
2 |
repeat |
* |
xml:base |
l502/l502.pcm.xml |
Input
Variational PCM results
=======================
<psi(f)| H |psi(f)> (a.u.) = -4232.280267
<psi(f)|H+V(f)/2|psi(f)> (a.u.) = -4232.941633
Total free energy in solution:
with all non electrostatic terms (a.u.) = -4232.893552
--------------------------------------------------------------------
(Polarized solute)-Solvent (kcal/mol) = -415.01
--------------------------------------------------------------------
Cavitation energy (kcal/mol) = 52.66
Dispersion energy (kcal/mol) = -24.26
Repulsion energy (kcal/mol) = 1.77
Total non electrostatic (kcal/mol) = 30.17
--------------------------------------------------------------------
Partition over spheres:
Sphere on Atom Surface Charge GEl GCav GDR
1 O1 0.00 0.000 0.00 0.03 0.00
2 W2 0.00 0.000 0.00 0.00 0.00
3 O3 15.83 0.175 -18.58 2.30 -1.26
...
52 O52 1.49 0.016 -1.89 0.87 -0.15
53 O53 3.99 0.051 -5.88 1.12 -0.43
54 O54 21.31 0.112 -11.05 2.34 -1.61
Added spheres: 227.75 0.740 -83.93 0.00 0.00
--------------------------------------------------------------------
After PCM corrections, the SCF energy is -4232.94163286 a.u.
--------------------------------------------------------------------
Output text
1<comment class="example.output" id="l502.pcm">
2 <module cmlx:lineCount="74" cmlx:templateRef="l502.pcm">
3 <scalar dataType="xsd:double" dictRef="cc:dispenergy" units="nonsi2:kcal.mol-1">-24.26</scalar>
4 </module>
5 </comment>
Template definition
1<templateList> <template pattern="\s+Dispersion\senergy.*" endPattern=".*"> <record id="dispenergy">\s+Dispersion\senergy.*\={F,cc:dispenergy}</record>
2 </template> <template pattern="^(?!Dispersion\senergy).*" endPattern=".*" endPattern2="~" repeat="*"> <record repeat="1" />
3 </template>
4 </templateList>
5<transform process="pullup" xpath="./descendant-or-self::cml:scalar[@dictRef='cc:dispenergy']" repeat="2" />
6<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
7<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
8<transform process="delete" xpath="./cml:module[count(*)=0]" />
9<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:dispenergy']" value="nonsi2:kcal.mol-1" />