LIBINT

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最新版本: 
2.0
评分: 
3

简介  
C++语言编写的开源函数库,用于高效求解笛卡尔高斯函数的双体分子积分,专门为高精度(1 kcal/mol)和超高精度(0.1 kcal/mol)的计算要求而设计。LIBINT可用于进行Hartree-Fock (HF),Kohn-Sham密度泛函理论(KS DFT),二阶Moller-Plesset微扰理论(MP2),单、双激发耦合簇方法(CCSD),基组外推技术,以及高精度的线性R12二阶Moller-Plesset微扰理论(MP2-R12)。
LIBINT目前可计算三类积分:库仑积分;库仑积分的一阶、二阶解析导数;Kutzelnigg线性R12理论中的积分,把三体积分和四体积分转化为简单积分的乘积。

目前使用LIBINT的量子化学计算程序有Orca,CP2k,MPQC和Psi。