| 10:05:11 AM PST - Mon, Nov 9th 2015 |
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Quote:Edoapra Nov 6th 9:57 amQuote:Sean Nov 6th 8:07 amI think your main problem is that the geometry you specified for the frequency calculation is not at a minimum (or any stationary point), at least according to the test calculation I ran. Edo's input included an optimization before the frequency calculation so even though he specified the same geometry, it was optimized before doing the frequency calculation.
Sean is quite right. The fact that I re-optimized the geometry (and using a tighter energy convergence of 1e-8) ensured that we were getting to an absolute miniumum.
Point taken
Thanks a lot
I redid the same calculation as suggested on 6.5 version But used convergence of 1d-10, which helped
(convergence of 1d-8 still gave me two large negative frequencies)
Thanks again
Pansy
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