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bonding.energy-d3e3796.rst

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bonding.energy

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source ADF log
id bonding.energy
name Bonding energy section
pattern \s*B\sO\sN\sD\sI\sN\sG\s+E\sN\sE\sR\sG\sY.*
endPattern \s*$\s*$\s*\={5,}+.*
offset -1
endOffset 0
repeat *
xml:base results/bonding.energy.xml

Input

===========================
B O N D I N G   E N E R G Y  ***  (decomposition)  ***
===========================

* WARNING*

The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. ...

Summary of Bonding Energy (energy terms are taken from the energy decomposition above)

Electrostatic Energy: -33.475567726025723 -910.9165 -21006.24 -87890.09 Kinetic Energy: 24.937087958477719 678.5727 15648.26 65472.32 Coulomb (Steric+OrbInt) Energy: 8.680505521299182 236.2086 5447.10 22790.66 XC Energy: -27.291167088981922 -742.6304 -17125.47 -71652.95 Solvation: -0.008061655700173 -0.2194 -5.06 -21.17 Dispersion Energy: -0.128691164634089 -3.5019 -80.75 -337.88 Spin-Orbit: -0.149130118381270 -4.0580 -93.58 -391.54 -------------------- ----------- ---------- -----------Total Bonding Energy: -27.149141335230745 -738.7657 -17036.35 -71280.06

...

Output text

<comment class="example.output" id="bonding.energy">
     <module cmlx:templateRef="bonding.energy">
      <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-910.9165</scalar>
      <scalar dataType="xsd:double" dictRef="cc:kinener" units="nonsi:electronvolt">678.5727</scalar>
      <scalar dataType="xsd:double" dictRef="cc:coulombener" units="nonsi:electronvolt">236.2086</scalar>
      <scalar dataType="xsd:double" dictRef="cc:xcener" units="nonsi:electronvolt">-742.6304</scalar>
      <scalar dataType="xsd:double" dictRef="cc:solvener" units="nonsi:electronvolt">-0.2194</scalar>
      <scalar dataType="xsd:double" dictRef="cc:dispener" units="nonsi:electronvolt">-3.5019</scalar>
      <scalar dataType="xsd:double" dictRef="cc:spinener" units="nonsi:electronvolt">-4.058</scalar>
      <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-738.7657</scalar>
     </module>
    </comment>

Template definition

<templateList>  <template id="summary" pattern="\s*Summary\sof\sBonding\sEnergy.*" endPattern="\s*Total\sBonding\sEnergy.*" endOffset="1">    <templateList>      <template pattern="\s*Electrostatic\sEnergy.*" endPattern=".*" endOffset="0">        <record id="electrostatic">.*:\s+\S+\s*{F,cc:eener}.*</record>                   
                </template>      <template pattern="\s*Kinetic\sEnergy.*" endPattern=".*" endOffset="0">        <record id="kinener">.*:\s+\S+\s*{F,cc:kinener}.*</record>                  
                </template>      <template pattern="\s*Coulomb.*" endPattern=".*" endOffset="0">        <record id="coulomb">.*:\s+\S+\s*{F,cc:coulombener}.*</record>                                  
                </template>      <template pattern="\s*XC\sEnergy.*" endPattern=".*" endOffset="0">        <record id="xc">.*:\s+\S+\s*{F,cc:xcener}.*</record>                                 
                </template>      <template pattern="\s*Solvation.*" endPattern=".*" endOffset="0">        <record id="solvation">.*:\s+\S+\s*{F,cc:solvener}.*</record>                                 
                </template>      <template pattern="\s*Dispersion\sEnergy.*" endPattern=".*" endOffset="0">        <record id="dispersion">.*:\s+\S+\s*{F,cc:dispener}.*</record>                                   
                </template>      <template pattern="\s*Spin\-Orbit.*" endPattern=".*" endOffset="0">        <record id="spin">.*:\s+\S+\s*{F,cc:spinener}.*</record>                                    
                </template>      <template pattern="\s*Total\s*Bonding\s*Energy.*" endPattern=".*" endPattern2="~" endOffset="0">        <record id="total">.*:\s+\S+\s*{F,cc:total}.*</record>
                </template>               
            </templateList>    <transform process="pullup" repeat="2" xpath=".//cml:scalar" />    <transform process="delete" xpath=".//cml:list[count(*)=0]" />    <transform process="delete" xpath=".//cml:module[count(*)=0]" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />         
        </template>
    </templateList>