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Hello list,<br>
I'm trying to make a ci+dft calculation for the Helium atom<br>
It works fine with cisd but fails with ci.<br>
I ran the example
<a class="moz-txt-link-freetext" href="https://www.molpro.net/info/2012.1/examples/h2o_cepa1.com">https://www.molpro.net/info/2012.1/examples/h2o_cepa1.com</a><br>
and got the same error<br>
<br>
<blockquote>1PROGRAM * CI (Multireference internally contracted
CI) Authors: H.-J. Werner, P.J. Knowles, 1987<br>
<br>
<br>
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06<br>
<br>
Number of optimized states: 1 Roots: 1<br>
Number of reference states: 1 Roots: 1<br>
<br>
Reference symmetry: 1 Singlet<br>
Number of electrons: 10<br>
Maximum number of shells: 3<br>
Maximum number of spin couplings: 2<br>
<br>
Reference space: 1 conf 1 CSFs<br>
N elec internal: 1 conf 1 CSFs<br>
N-1 el internal: 4 conf 4 CSFs<br>
N-2 el internal: 10 conf 16 CSFs<br>
<br>
Number of electrons in valence space: 8<br>
Maximum number of open shell orbitals in reference space: 0<br>
Maximum number of open shell orbitals in internal spaces: 4<br>
<br>
<br>
Number of core orbitals: 1 ( 1 0 0 0 )<br>
Number of closed-shell orbitals: 4 ( 2 1 1 0 )<br>
Number of external orbitals: 19 ( 8 3 6 2 )<br>
<br>
Molecular orbitals read from record 2100.2
Type=RHF/CANONICAL (state 1.1)<br>
<br>
Integral transformation finished. Total CPU: 0.00 sec, npass=
1 Memory used: 0.07 MW<br>
<br>
Number of p-space configurations: 1<br>
<br>
GLOBAL ERROR fehler on processor 0<br>
</blockquote>
I could stay with cisd but as I want excited states I need to use
ci.<br>
Has anybody have an idea about this problem ?<br>
Thanks<br>
-- <br>
Elisa Rebolini<br>
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