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import>Am592 at 15:58, 12 May 2009
2009-05-12T15:58:04Z
<p></p>
<p><b>New page</b></p><div>[[CamCASP]] => [[CamCASP/Programming | Programming]] => [[CamCASP/Programming/5| Auxiliary Basis sets]]<br />
<br />
Example 1<br />
<br />
Input file<br />
<pre><br />
<br />
Title DF and integral tests: 1s1p basis<br />
<br />
Memory 100 MB<br />
<br />
Set Global<br />
CamCASP /home/am592/CamCASP/5.4.00<br />
Units cm-1 Bohr Degree<br />
End<br />
<br />
Molecule A at 0.0 0.0 0.0<br />
Charge 0<br />
Echo No<br />
MO-file 1s1p.mos ASCII<br />
Basis Main<br />
Spherical<br />
Format Turbomole<br />
A 2.0 0.0 0.0 0.0<br />
1 p<br />
1.5 1.0<br />
1 s<br />
0.5 1.0<br />
---<br />
End<br />
Basis Aux<br />
Spherical<br />
! Cartesian<br />
Format Turbomole<br />
A 2.0 0.0 0.0 0.0<br />
1 s<br />
1.0 1.0<br />
1 p<br />
2.0 1.0<br />
1 d<br />
3.0 1.0<br />
---<br />
End<br />
End<br />
<br />
Set DF<br />
Eta = 0.0<br />
Lambda = 0.0<br />
End<br />
<br />
Begin DF<br />
Molecule A<br />
Type NN<br />
Print solution and normalization constraints<br />
Debug matrices<br />
End<br />
<br />
Begin DF-ints<br />
Int Type NUCA Desc OOAA Switch = 0 Print<br />
Int Type NUCA Desc OOAA Switch = 1 Print<br />
End<br />
<br />
Finish<br />
</pre><br />
<br />
And you will need the MO file. Call it 1s1p.mos<br />
<br />
<pre><br />
MO 4<br />
1.0 0.0 0.0 0.0<br />
0.0 1.0 0.0 0.0<br />
0.0 0.0 1.0 0.0<br />
0.0 0.0 0.0 1.0<br />
Energy 4<br />
1.0<br />
2.0<br />
3.0<br />
4.0<br />
</pre></div>
import>Am592