ioChem-BD

Appearance

spincontamination ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idspincontamination
nameUHF Spin contamination
pattern\s*-{10,}\s*$\s*UHF\sSPIN\sCONTAMINATION\s*
endPattern\s*-{10,}$\s*\w
endPattern2\s+\*{20,}.*
endPattern3~
repeat*
xml:basejob/scf/spincontamination.xml

Input ​

----------------------
UHF SPIN CONTAMINATION
----------------------

Warning: in a DFT calculation there is little theoretical justification to 
         calculate <S**2> as in Hartree-Fock theory. We will do it anyways
         but you should keep in mind that the values have only limited relevance

Expectation value of <S**2>     :     2.002400
Ideal value S*(S+1) for S=1.0   :     2.000000
Deviation                       :     0.002400

----------------

Output text ​

xml
<comment class="example.output" id="spincontamination">
        <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
           <scalar dataType="xsd:double" dictRef="cc:s2">2.002400</scalar>
           <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
           <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
           <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.002400</scalar>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template id="s2" pattern="\s*Expectation.*" endPattern="\s*Deviation.*" endPattern2="~" endOffset="1">    <record>\s*Expectation\svalue\sof\s\WS\*\*2\W.*\s*:&#123;F,cc:s2&#125;</record>    <record>\s*Ideal\svalue\sS\*\(S\+1\)\sfor\sS=&#123;F,cc:sideal&#125;:&#123;F,cc:s2ideal&#125;</record>    <record>\s*Deviation\s*:&#123;F,cc:s2deviation&#125;</record>
        </template>
    </templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:module" />