brokensym

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id brokensym
name Broken symmetry magnetic coupling analysis
pattern \s*- +s*$s*BROKENsSYMMETRYsMAGNETI CsCOUPLINGsANALYSIS.*$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{F,o:ediff}.*</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*={F,o:sHighSpin}</record>
        </template>  <template pattern="\s*\u003CS\*\*2\u003E\(High-Spin\).*" endPattern=".*" endPattern2="~">    <record>\s*\u003CS\*\*2\u003E\(High-Spin\)\s*={F,o:s2HighSpin}</record>
        </template>  <template pattern="\s*\u003CS\*\*2\u003E\(BrokenSym\).*" endPattern=".*" endPattern2="~">    <record>\s*\u003CS\*\*2\u003E\(BrokenSym\)\s*={F,o:s2BrokenSym}</record>
        </template>  <template pattern="\s*E\(High-Spin\).*" endPattern=".*" endPattern2="~">    <record>\s*E\(High-Spin\)\s*={F,o:eHighSpin}.*</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*={F,o:eBrokenSym}.*</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*-{10,}\s*" endOffset="2">    <record repeat="2" />    <record id="spinHamiltonianAnalyis" repeat="*" makeArray="true">\s*\|\s*J\({I,o:jindex}\)\s*={F,cc:value}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" />