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Density matrix structure for saturated molecules

✍ Scribed by V. L. Gineitite; D. B. Shatkovskaya


Book ID
104924288
Publisher
SP MAIK Nauka/Interperiodica
Year
1989
Tongue
English
Weight
532 KB
Volume
29
Category
Article
ISSN
0022-4766

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A frozen density matrix approach for determining local geometry changes of large molecules is proposed based on the density matrix divide-and-conquer method. This approach divides a large molecule into a small active part and the rest as Ε½ . the frozen part. After a single-point self-consistent fiel