Modification of the local self-consisten
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L. G. Gorb; J.-L. Rivail; V. Thery; D. Rinaldi
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Article
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1996
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John Wiley and Sons
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English
โ 898 KB
The local self-consistent field (LSCF) method which allows full SCF computations on a fragment of very long molecular systems represented by a classical force field has been adapted to the description of nonmetallic crystals. The periodicity of the network is achieved by modifying self-consistently