| PackageDescription | 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).
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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.
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This package contains the static library and header files. |