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Density functional calculations of the hyperpolarisabilities of small molecules

✍ Scribed by Aron J. Cohen; Nicholas C. Handy; David J. Tozer


Book ID
108312836
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
135 KB
Volume
303
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


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The theory for the calculation of the static polarisability (Y and hyperpolarisahility fi using density functional theory is presented. In particular the computational implementation of the coupled-perturbed Kohn-Sham equations is discussed. Calculations on CH20 and CHsCN are reported using large b

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