brokensym

Table 363. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idbrokensym
nameBroken symmetry magnetic coupling analysis
pattern\s*-+\s*$\s*BROKEN\sSYMMETRY\sMAGNETIC\sCOUPLING\sANALYSIS.*$\s*-+\s*
endPattern\s*J\(1\):.*
endPattern2~
endOffset0
repeat*
xml:basebrokensym.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>