Paket: libint2-dev (2.6.0-13)

[ Kaynak: 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.

Etiketler: Yazılım Geliştirme: Kitaplıklar, Rol: Geliştirme Kitaplığı

libint2-dev ile İlgili Diğer Paketler

• dep: libint2-2 (= 2.6.0-13)

  Computation Chemistry Integral Evaluation Library

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Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
s390x	20.248,4 kB	91.900,0 kB	[dosya listesi]