Dear All!
I would appreciate if somebody could help me, regarding on the
following error message.
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Number of strong pairs: 785
Number of close pairs: 433 Rmin= 2.568
Number of weak pairs: 2527 Rmin= 4.108
Number of distant pairs: 2713 Rmin= 8.010
Number of very distant pairs: 97 Rmin= 15.058
Using 3 processors for pair domains. ntask= 6458 ngroup= 41
minbatch= 1 maxbatch= 512
Average pair domain sizes: 75 (strong pairs: 98, close
pairs: 78, weak pairs: 86, distant pairs: 57)
Smallest S-eigenvalue of domains: 0.2800D-04 Pair: 596 Symmetry: 1
United MP2 domains: min: 739 max: 764 average: 764
CPU-time for pair domains: 18.85 SEC
ERROR: TOO MANY UNITED PAIR DOMAINS (>****) PLEASE INCREASEMXDOM IN
COMMON CLOCAL
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I could not found any useful indication in the molpro manual for this error.
The molecular binary system is quite large, is about 78 atoms.
Thanks
Attila
--
Dr. Bende Attila (PhD)
Senior Researcher III
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National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.71-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 216, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
http://www.researcherid.com/rid/A-6539-2008
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