| 2:58:31 PM PDT - Wed, Apr 30th 2014 |
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When I do only optimization with tpss (without task dft freq numerical), my calculation finished, but I got only 1 SCF:
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -382.32993778 0.0D+00 0.00000 0.00000 0.00000 0.00000 775.9
@ 1 -382.32993778 0.0D+00 0.00000 0.00000 0.00000 0.00000 964.0
@ 1 -382.32993778 0.0D+00 0.00000 0.00000 0.00000 0.00000 964.0
The same thing with b3lyp instead of tpss (without freq):
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -152.92896205 0.0D+00 0.00000 0.00000 0.00000 0.00000 63.7
@ 1 -152.92896205 0.0D+00 0.00000 0.00000 0.00000 0.00000 81.5
@ 1 -152.92896205 0.0D+00 0.00000 0.00000 0.00000 0.00000 81.5
I will try to install it again.
Thanks
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