spincontamination

Table 419. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca 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:basescf/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. 

<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>