Difference: BasissetExample (1 vs. 2)

Revision 210 Nov 2004 - PhilipCouch

Line: 1 to 1
 
META TOPICPARENT name="DataRepresentations"
Basis set entity
Line: 6 to 6
 
Changed:
<
<
>
>
  3047.524880

Revision 110 Nov 2004 - PhilipCouch

Line: 1 to 1
Added:
>
>
META TOPICPARENT name="DataRepresentations"
Basis set entity

Example 1. (eCCP)


<atomicBasisSet 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>

-- PhilipCouch - 10 Nov 2004

 
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