"Too many spin couplings" error message
Ioannis Kerkines
jkerkin at cc.uoa.gr
Mon Feb 19 10:04:43 GMT 2001
Dear list,
When I try to perform a rather large MRCI calculation on a diatomic
molecule, I get this error:
--------
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Quartet
Maximum shell in reference space 4
Maximum shell inside CICON 7
Maximum number of shells: 7
Maximum number of spin couplings: 2002
Reference space: 1857 conf 5008 CSFs
N elec internal: 119030 conf 698336 CSFs
N-1 el internal: 113401 conf 1276062 CSFs
N-2 el internal: 46928 conf 865950 CSFs
Number of electrons in valence space: 17
Maximum number of open shell orbitals in reference space: 9
Maximum number of open shell orbitals in internal spaces: 15
TOO MANY SPIN COUPLINGS: 2002 MXSPC= 1001
ERROR EXIT
-------
Can I just, by intervening in the source code, change the MXSPC constant,
or this will create further problems?
Thanks in advance,
John Kerkines
PhD Student
Laboratory of Physical Chemistry
Department of Chemistry
University of Athens, Greece
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