brokensym

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Orca log
id	brokensym
name	Broken symmetry magnetic coupling analysis
pattern	\s*-+\s*$\s*BROKEN\sSYMMETRY\sMAGNETIC\sCOUPLING\sANALYSIS.*$\s*-+\s*
endPattern	\s*J\(1\):.*
endPattern2	~
endOffset	0
repeat	*
xml:base	job/brokensym.xml

Input

    ------------------------------------------
    BROKEN SYMMETRY MAGNETIC COUPLING ANALYSIS
    ------------------------------------------
    
    S(High-Spin)      =   1.0    
    <S**2>(High-Spin) =   2.0054    
    <S**2>(BrokenSym) =   0.9478    
    E(High-Spin)      = -3947.379193 Eh
    E(BrokenSym)      = -3947.384041 Eh
    E(High-Spin)-E(BrokenSym)= 0.1319 eV   1063.881 cm**-1 (ANTIFERROMAGNETIC coupling)
    
              ---------------------------------------------------------
              | Spin-Hamiltonian Analysis based on H(HDvV)= -2J*SA*SB |
        -------                                                       -----------
        | J(1) =   -1063.88 cm**-1    (from -(E[HS]-E[BS])/Smax**2)             |
        | J(2) =    -531.94 cm**-1    (from -(E[HS]-E[BS])/(Smax*(Smax+1))      |
        | J(3) =   -1005.96 cm**-1    (from -(E[HS]-E[BS])/(<S**2>HS-<S**2>BS)) |
        -------------------------------------------------------------------------
    
      J(1): (a) A.P. Ginsberg J. Am. Chem. Soc. 102 (1980), 111
            (b) L. Noodleman J. Chem. Phys. 74 (1981), 5737
            (c) L. Noodleman E.R. Davidson Chem. Phys. 109 (1985), 131
      J(2)  (d) A. Bencini D. Gatteschi J. Am. Chem. Soc. 108 (1980), 5763
      J(3)  (e) K. Yamaguchi Y. Takahara T. Fueno in: V.H. Smith (Ed.)
                Applied Quantum Chemistry. Reidel, Dordrecht (1986), pp 155
            (f) T.Soda et al. Chem. Phys. Lett., 319, (2000), 223

Output text

<comment class="example.output" id="brokensym">
      <module cmlx:templateRef="brokensym">
         <list cmlx:templateRef="spinHamiltonianAnalyis">
            <array dataType="xsd:integer" dictRef="o:jindex" size="3">1 2 3</array>
            <array dataType="xsd:double" dictRef="cc:value" size="3" units="nonsi:cm-1">-1063.88 -531.94 -1005.96</array>
         </list>
         <scalar dataType="xsd:double" dictRef="o:sHighSpin">1.0</scalar>
         <scalar dataType="xsd:double" dictRef="o:s2HighSpin">2.0054</scalar>
         <scalar dataType="xsd:double" dictRef="o:s2BrokenSym">0.9478</scalar>
         <scalar dataType="xsd:double" dictRef="o:eHighSpin" units="nonsi:hartree">-3947.379193</scalar>
         <scalar dataType="xsd:double" dictRef="o:eBrokenSym" units="nonsi:hartree">-3947.384041</scalar>
         <scalar dataType="xsd:double" dictRef="o:ediff" units="nonsi:cm-1">1063.881</scalar>
      </module>
    </comment>

Template definition

<templateList>  <template pattern="\s*E\(High-Spin\)-E\(BrokenSym\).*" endPattern=".*" endPattern2="~">    <record>\s*E\(High-Spin\)-E\(BrokenSym\)\s*=.*eV&#123;F,o:ediff&#125;.*</record>    <transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:ediff']" value="nonsi:cm-1" />
        </template>  <template pattern="\s*S\(High-Spin\).*" endPattern=".*" endPattern2="~">    <record>\s*S\(High-Spin\)\s*=&#123;F,o:sHighSpin&#125;</record>
        </template>  <template pattern="\s*\u003CS\*\*2\u003E\(High-Spin\).*" endPattern=".*" endPattern2="~">    <record>\s*\u003CS\*\*2\u003E\(High-Spin\)\s*=&#123;F,o:s2HighSpin&#125;</record>
        </template>  <template pattern="\s*\u003CS\*\*2\u003E\(BrokenSym\).*" endPattern=".*" endPattern2="~">    <record>\s*\u003CS\*\*2\u003E\(BrokenSym\)\s*=&#123;F,o:s2BrokenSym&#125;</record>
        </template>  <template pattern="\s*E\(High-Spin\).*" endPattern=".*" endPattern2="~">    <record>\s*E\(High-Spin\)\s*=&#123;F,o:eHighSpin&#125;.*</record>    <transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:eHighSpin']" value="nonsi:hartree" />
        </template>  <template pattern="\s*E\(BrokenSym\).*" endPattern=".*" endPattern2="~">    <record>\s*E\(BrokenSym\)\s*=&#123;F,o:eBrokenSym&#125;.*</record>    <transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:eBrokenSym']" value="nonsi:hartree" />
        </template>  <template id="spinHamiltonianAnalyis" name="spinHamiltonianAnalyis" pattern="\s*\|\s*Spin-Hamiltonian\sAnalysis\sbased\son.*" endPattern="\s*\|\s*J.*$\s*-&#123;10,&#125;\s*" endOffset="2">    <record repeat="2" />    <record id="spinHamiltonianAnalyis" repeat="*" makeArray="true">\s*\|\s*J\(&#123;I,o:jindex&#125;\)\s*=&#123;F,cc:value&#125;cm\*\*-1.*</record>    <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='spinHamiltonianAnalyis']" repeat="1" />
        </template>   
    </templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:value']" value="nonsi:cm-1" />
<transform process="delete" xpath=".//cml:module" />