[molpro-user] Error in ci test jobs
Elisa Rebolini
rebolini at lct.jussieu.fr
Fri Sep 20 10:05:05 BST 2013
Hello list,
I'm trying to make a ci+dft calculation for the Helium atom
It works fine with cisd but fails with ci.
I ran the example https://www.molpro.net/info/2012.1/examples/h2o_cepa1.com
and got the same error
1PROGRAM * CI (Multireference internally contracted CI) Authors:
H.-J. Werner, P.J. Knowles, 1987
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 10
Maximum number of shells: 3
Maximum number of spin couplings: 2
Reference space: 1 conf 1 CSFs
N elec internal: 1 conf 1 CSFs
N-1 el internal: 4 conf 4 CSFs
N-2 el internal: 10 conf 16 CSFs
Number of electrons in valence space: 8
Maximum number of open shell orbitals in reference space: 0
Maximum number of open shell orbitals in internal spaces: 4
Number of core orbitals: 1 ( 1 0 0 0 )
Number of closed-shell orbitals: 4 ( 2 1 1 0 )
Number of external orbitals: 19 ( 8 3 6 2 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL
(state 1.1)
Integral transformation finished. Total CPU: 0.00 sec, npass= 1
Memory used: 0.07 MW
Number of p-space configurations: 1
GLOBAL ERROR fehler on processor 0
I could stay with cisd but as I want excited states I need to use ci.
Has anybody have an idea about this problem ?
Thanks
--
Elisa Rebolini
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