ErgoSCF

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作者或出品公司: 
不详
最新版本: 
3.1
评分: 
3

ErgoSCF是执行大标度自恰场计算的量子化学程序。

功能:
1. Hartree-Fock和Kohn-Sham密度泛函理论级别的电子结构计算
2. 用C++编写
3. 使用Gaussian基组
4. 计算中同时包含芯电子和价电子
5. 自旋限制性和非限制能量计算
6. 大量的纯泛函和杂化泛函
7. 执行现代线性标度技术,如快速多极,分层稀疏矩阵代数,密度矩阵纯化,以及高效的积分屏蔽
8. CPU的使用和内存的利用都是线性标度
9. 对于限制性参考密度,用线性响应理论计算极化率和激发能