软件包：libint2-2（2.6.0-13）
Computation Chemistry Integral Evaluation Library
The LIBINT 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).
LIBINT 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 shared library.
其他与 libint2-2 有关的软件包
|
|
|
|
-
- dep: libc6 (>= 2.4)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
-
- dep: libstdc++6 (>= 4.1.1)
- GNU 标准 C++ 库，第3版