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85081851424
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A plane-wave cutoff of 100 Ry was used for MgO and diamond, 62 Ry for Au, 50 Ry for Si and Na, 90 Ry for (formula presented)-quartz, and 140 Ry for (formula presented)
-
A plane-wave cutoff of 100 Ry was used for MgO and diamond, 62 Ry for Au, 50 Ry for Si and Na, 90 Ry for (formula presented)-quartz, and 140 Ry for (formula presented).
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34
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37
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85081844282
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In the context of NAO’s it has been used for SZ bases. In liquid silicon simulations (Ref. variational contractions of 2% for the (formula presented) and 0% for the (formula presented) orbitals of Si were used. For carbon in fullerenes (Ref. the contraction was of 5% for (formula presented) and (formula presented). And the (formula presented) orbital of hydrogen contracted (Ref. 20% in (formula presented) and 25% in (formula presented)
-
In the context of NAO’s it has been used for SZ bases. In liquid silicon simulations (Ref. 35) variational contractions of 2% for the (formula presented) and 0% for the (formula presented) orbitals of Si were used. For carbon in fullerenes (Ref. 36) the contraction was of 5% for (formula presented) and (formula presented). And the (formula presented) orbital of hydrogen contracted (Ref. 36) 20% in (formula presented) and 25% in (formula presented).
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Values for the parameters can be obtained upon request
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Values for the parameters can be obtained upon request.
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