| 9:45:48 PM PDT - Mon, May 6th 2013 |
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Hi,
There was something wrong with your coordinates. 90 atoms were generated after symmetry was applied. Try the following input. This converges beautifully with CAM-B3LYP, B3LYP...
Best,
-Niri
niri.govind@pnl.gov
echo
title c70-test
start c70-test
scratch_dir /scratch
memory stack 1600 heap 100 global 2000 mb
geometry units angstroms noautoz
symmetry d5h
C 0.00000000 1.18975682 -3.87017533
C -2.25842941 0.73380820 -3.12705403
C -2.95182693 -0.22873891 -2.38784797
C 0.70138710 3.32490577 -1.19778995
C -3.00547750 -1.72450846 0.00000000
end
basis
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
maxiter 100
end
task dft
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