https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php?action=history&feed=atom&title=CamCASP%2FProgramming%2F5%2Fexample1
CamCASP/Programming/5/example1 - Revision history
2026-04-12T04:36:54Z
Revision history for this page on the wiki
MediaWiki 1.39.7
https://wikis.ch.cam.ac.uk/ro-walesdocs/wiki/index.php?title=CamCASP/Programming/5/example1&diff=1231&oldid=prev
Adk44: Created page with "CamCASP => Programming => Auxiliary Basis sets Example 1 Input file <pre> Title DF and integral tests: 1s1p basis..."
2019-05-13T10:28:24Z
<p>Created page with "<a href="/ro-walesdocs/wiki/index.php?title=CamCASP&action=edit&redlink=1" class="new" title="CamCASP (page does not exist)">CamCASP</a> => <a href="/ro-walesdocs/wiki/index.php/CamCASP/Programming" title="CamCASP/Programming"> Programming</a> => <a href="/ro-walesdocs/wiki/index.php?title=CamCASP/Programming/5&action=edit&redlink=1" class="new" title="CamCASP/Programming/5 (page does not exist)"> Auxiliary Basis sets</a> Example 1 Input file <pre> Title DF and integral tests: 1s1p basis..."</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>
Adk44