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Strictly speaking the ECP will depend upon the type of exchange-correlation functional used. Our usage of the same ECP for different exchange-correlation functionals as implemented in the Gaussian-98 program may have some effects on the final results.
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61
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15444362281
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The energies of atoms in the Gaussian program are not given properly as fractional occupations are not treated. This will lead to slight overestimation of the BEs obtained by the Gaussian method. It can also lead to small changes when different basis sets or exchange-correlation functionals are used. However, the relative energies and the trends would not be affected.
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62
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The actual curve is likely to be oscillatory. However, we trust that the results shown in the graph are a reasonable representation of the energies of larger clusters.
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Kumar, V.2
Mizuseki, H.3
Kawazoe, Y.4
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