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A grid-free DFT implementation of non-local functionals and analytical energy derivatives

✍ Scribed by Yu Cheng Zheng; Jan E. Almlöf


Book ID
114142311
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
578 KB
Volume
388
Category
Article
ISSN
0166-1280

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We report an implementation of analytic second derTvatives with respect to nuclear displacements, based on dec~ky functioaal theory within the Kohn-Sham formalism. The implementation is in line with the ~Mnsterdam DensiQ' Func~ package ADF, and includes the use of numerical integration as well as th