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3

用于研究原子、分子、团簇的量子化学程序,主要目的是研究X射线性质,如基态电子动量密度,Compton轮廓线,芯电子和价电子激发谱,等。程序用C++编写。

1. Hartree-Fock:RHF,UHF,ROHF,RI-HF
2. 密度泛函理论:RDFT,UDFT,RI-DFT,大量的LDA,GGA,meta-GGA,和杂化泛函
3. 传统计算和直接计算
4. 支持球谐基函数
5. OpenMP并行
6. 收敛加速:DIIS,ADIIS,EDIIS,Broyden加速,暴力线搜索
7. 力和结构优化
8. 布居分析:Mulliken,Löwdin,Bader,Hirshfeld,迭代Stockholder,Voronoi,内禀原子轨道
9. 轨道局域化:Foster-Boys,四阶矩,Edmiston-Ruedenberg,Pipek-Mezey
10.计算电子动量密度:径向动量密度和各向同性的康普顿轮廓线,格点上的动量密度
11.计算X线吸收和X线Raman谱:用过渡势近似模拟,依赖动量转移的跃迁,用双基方法改善对连续谱的描述,局域化和冻结芯态
12.Casida形式的TDDFT:依赖动量转移的跃迁
13.系统无关、可移植的checkpoint文件