TheoDORE

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作者或出品公司: 
不详
最新版本: 
1.4
评分: 
3

 TheoDORE用于分析量子化学计算获得的激发态。

功能:
1. 波函分析
分析态密度矩阵:布居分析,得/失电子密度以及自然轨道之差
分析跃迁密度矩阵:电荷转移数,自然跃迁轨道,激子尺寸
2. 接口
Q-Chem:ADC,TDDFT
Columbus:MR-CI,MCSCF
Molcas:RASSCF,CASPT2
Turbomole:CC2,ADC(2),TDDFT
Terachem,ORCA,Gaussian,GAMESS,Firefly,ADF:TDDFT
任何程序产生的Molden格式自然轨道
3. 图形输出
内部绘图工具:电子-空穴关联图,性质图
外部绘图程序接口:Molden格式轨道输出,Jmol格式轨道