From NWChem
Viewed 919 times, With a total of 1 Posts
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Forum Regular
Threads 43
Posts 209
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| 7:56:10 AM PST - Mon, Nov 9th 2015 |
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When BWCC was carried out for a molecule, after MR_BWCCSD had converged a correction began, but there were many steps showing Warning:Denominator is very low.
What should be taken to make the calculation continue?
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Edited On 7:57:12 AM PST - Mon, Nov 9th 2015 by Xiongyan21
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Forum Regular
Threads 43
Posts 209
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| 2:58:15 AM PST - Fri, Nov 13th 2015 |
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| A slight increase of the size of the basis set used makes the calculation finish, and the activation barrier calculated is only a bit better than that obtained by CCSD implemented in GAMESS but worse than any other by CCSD level above coupled cluster method therein, whether in ROHF or RHF.
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Edited On 3:10:46 AM PST - Wed, Nov 25th 2015 by Xiongyan21
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