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Calculation of the structure and properties of an associated liquid by the method of integral equations

โœ Scribed by E. S. Yakub


Publisher
SP MAIK Nauka/Interperiodica
Year
1984
Tongue
English
Weight
585 KB
Volume
25
Category
Article
ISSN
0022-4766

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Calculation of DFT molecular properties
โœ Fernando C. Rangel; Heibbe C.B. de Oliveira; Adรฃo L.B. Montel; Kleber C. Mundim ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 408 KB

In this paper the accuracy of the q-Integral method is evaluated in several molecular properties of the H 2 system using the Density Functional Theory (DFT). The q-Integral method is an alternative approach to evaluate two-electron integrals where the CPU time is substantially less than usual. For t