RDF link

Example 1.


<!-- Basis set assignment using RDF -->

<molecule xmlns="http://www.xml-cml.org/schema/cml2/comp" id="mol1">
<atomArray>
<atom id="a1" elementType="C" xyz3="0.0003482 0.9443707 0.0000000" />
<atom id="a2" elementType="C" xyz3="-1.7820833 1.5720639 0.0000000" />
<atom id="a3" elementType="C" xyz3="0.0003482 -0.9453544 0.0000000" />
<atom id="a4" elementType="C" xyz3="0.8884300 1.5764903 -1.5436310" />
<atom id="a5" elementType="C" xyz3="0.8884300 1.5764903 1.5436310" />
<atom id="a6" elementType="C" xyz3="-1.7820833 -1.5730476 0.0000000" />
<atom id="a7" elementType="C" xyz3="0.8915640 -1.5730476 -1.5436310" />
<atom id="a8" elementType="C" xyz3="0.8915640 -1.5730476 1.5436310" />
</atomArray>
</molecule>

<atomicBasisSet xmlns="http://grids.ac.uk/eccp/ns" name="6-31G" angular="spherical" type="gaussian" elementType="C">
<basisGroup minL="0" maxL="0">
<exponents>
3047.524880
457.369518
103.948685
29.210155
9.286663
 3.163927
</exponents>
<contraction>
0.001835
0.014037
0.068843
0.232184
0.467941
0.362312
</contraction>
</basisGroup>
<basisGroup minL="0" maxL="1">
<exponents>
7.868272
1.881289
0.544249
</exponents>
<contraction>
-0.119332
-0.160854
1.143456
</contraction>
<contraction>
0.068999
0.316424
0.744308
</contraction>
</basisGroup>
<basisGroup minL="0" maxL="0">
<exponents>
0.168714
</exponents>
<contraction>
1.000000
</contraction>
</basisGroup>
<basisGroup>
<exponents>
0.168714
</exponents>
<contraction>
1.000000
</contraction>
</basisGroup>
</atomicBasisSet>

<atomicBasisSet xmlns="htp://grids.ac.uk/eccp/ns" name="6-31G" angular="spherical" type="gaussian" elementType="H">
<basisGroup minL="0" maxL="0">
<exponents>
5.447178
0.824547
</exponents>
<contraction>
0.156285
0.904691
</contraction>
</basisGroup>
<basisGroup minL="1" maxL="1">
<exponents>
0.183192
</exponents>
<contraction>
1.000000
</contraction>
</basisGroup>
</atomicBasisSet>

<rdf:RDF xmlns="file://grids.ac.uk/eccp/relations#"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#">
 
    <rdf:Description rdf:about="#xpointer(//atomicBasisSet[@elementType='C'])">
        <isBasisFor rdf:resource="#xpointer(//atom[@elementType='C'])"/>
    </rdf:Description>
 
    <rdf:Description rdf:about="#xpointer(//atomicBasisSet[@elementType='H'])">
        <isBasisFor rdf:resource="#xpointer(//atom[@elementType='H'])"/>
    </rdf:Description>
</rdf:RDF>

-- PhilipCouch - 10 Nov 2004

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Topic revision: r2 - 10 Nov 2004 - PhilipCouch
 
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