spincontamination

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Orca log

id

spincontamination

name

UHF Spin contamination

pattern

\s*-{10,}\s*$\s*UHF\sSPIN\sCONTAMINATION\s*

endPattern

\s*-{10,}$\s*\w

endPattern2

\s+\*{20,}.*

endPattern3

~

repeat

*

xml:base

job/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

1<comment class="example.output" id="spincontamination">
2        <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
3           <scalar dataType="xsd:double" dictRef="cc:s2">2.002400</scalar>
4           <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
5           <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
6           <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.002400</scalar>
7        </module>
8    </comment>

Template definition

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