CRYSCOR

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作者或出品公司: 
不详
最新版本: 
09
评分: 
3

简介
CRYSCOR对1D,2D,和3D周期性非导体材料进行关联级别的电子结构计算,目前执行局域二阶Møller-Plesset微扰理论(LMP2)。

功能  
1. 使用周期性LCAO代码Crystal提供的Hartree-Fock解
2. 局域关联方案类似于分子计算(如MOLPRO)中所使用的技术
3. 双电子积分用密度拟合(对近距离电子对)和多极近似(对远距离电子对)技术高效求解
4. 虚空间关于参考HF空间的展开可以使用双基组方案
5. 计算得到LMP2能量和轨道非松弛LMP2级别的特性