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DFT energy of single atom no convergence #301

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euhruska opened this issue Nov 30, 2023 · 0 comments
Open

DFT energy of single atom no convergence #301

euhruska opened this issue Nov 30, 2023 · 0 comments

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@euhruska
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For enthalpy of atomization I calculate the DFT energy of single atoms, but don't reach convergence for oxygen atom:


> DFT BASIS=6-31+G(d) B3LYP D3 ENERGY
> 
> O                 0.000   0.000    0.000

Getting RAN OUT OF CYCLES. NO CONVERGENCE.
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@euhruska