brokensym
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
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
1<comment class="example.output" id="brokensym">
2 <module cmlx:templateRef="brokensym">
3 <list cmlx:templateRef="spinHamiltonianAnalyis">
4 <array dataType="xsd:integer" dictRef="o:jindex" size="3">1 2 3</array>
5 <array dataType="xsd:double" dictRef="cc:value" size="3" units="nonsi:cm-1">-1063.88 -531.94 -1005.96</array>
6 </list>
7 <scalar dataType="xsd:double" dictRef="o:sHighSpin">1.0</scalar>
8 <scalar dataType="xsd:double" dictRef="o:s2HighSpin">2.0054</scalar>
9 <scalar dataType="xsd:double" dictRef="o:s2BrokenSym">0.9478</scalar>
10 <scalar dataType="xsd:double" dictRef="o:eHighSpin" units="nonsi:hartree">-3947.379193</scalar>
11 <scalar dataType="xsd:double" dictRef="o:eBrokenSym" units="nonsi:hartree">-3947.384041</scalar>
12 <scalar dataType="xsd:double" dictRef="o:ediff" units="nonsi:cm-1">1063.881</scalar>
13 </module>
14 </comment>
Template definition
1<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" />
2 </template> <template pattern="\s*S\(High-Spin\).*" endPattern=".*" endPattern2="~"> <record>\s*S\(High-Spin\)\s*={F,o:sHighSpin}</record>
3 </template> <template pattern="\s*\u003CS\*\*2\u003E\(High-Spin\).*" endPattern=".*" endPattern2="~"> <record>\s*\u003CS\*\*2\u003E\(High-Spin\)\s*={F,o:s2HighSpin}</record>
4 </template> <template pattern="\s*\u003CS\*\*2\u003E\(BrokenSym\).*" endPattern=".*" endPattern2="~"> <record>\s*\u003CS\*\*2\u003E\(BrokenSym\)\s*={F,o:s2BrokenSym}</record>
5 </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" />
6 </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" />
7 </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" />
8 </template>
9 </templateList>
10<transform process="move" xpath=".//cml:scalar" to="." />
11<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:value']" value="nonsi:cm-1" />
12<transform process="delete" xpath=".//cml:module" />