Hi all,
When I run a job that the cluster has about 1,300 atoms by PBE96/def2-svp method (atomic orbital and Coulomb fitting are both considered). After reading ao basis set, the error message is:
Summary of "ao basis" -> "ao basis" (spherical)
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Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe def2-svp 11 31 5s3p2d1f
O def2-svp 6 14 3s2p1d
C def2-svp 6 14 3s2p1d
H def2-svp 3 5 2s1p
number of contractions = 17532
number of contractions max = 10000
bas_geobas_build: ncont.gt.ncont_mx 911
------------------------------------------------------------------------
There is an error in the specified basis set
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It seems I have to increase the number of contraction maximum. I tested a smaller cluster ~700 atoms and no such error message shows. Does anyone know how to increase the maximum of number of contractions? Or I have other ways to let the DFT calculation run?
Thanks,
Chun-Hung
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