Paquet : libint2-dev (2.7.2-1.1)

[ Paquet source : libint2  ]

Computation Chemistry Integral Evaluation Library (development files)

The Libint2 library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory. The idea of the library is to let computer write optimized code for computing such integrals. There are two primary advantages to this: much less human effort is required to write code for computing new integrals, and code can be optimized specifically for a particular computer architecture (e.g., vector processor).

Libint2 has been utilized to implement methods such as Hartree-Fock (HF) and Kohn-Sham density functional theory (KS DFT), second-order Moeller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD) method, as well as explicitly correlated R12 methods.

This package contains the static library and header files.

Étiquettes: Développement de logiciel: Bibliothèques, Rôle: Bibliothèque de programmation

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• dep: libint2-2t64 (= 2.7.2-1.1)

  Computation Chemistry Integral Evaluation Library

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Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
amd64	20 381,8 ko	94 472,0 ko	[liste des fichiers]