本人在配置64核/256GB的服务器上对氧气激发态做SF-TDDFT，关键词! BHandHLYP def2-TZVP(-f)，当...
在那个结构下，SF-TDDFT S0/S1能量是相等的。至于其他方法，没有理由S0/S1能量相等。每个方法都有它...
A scientifically notable feature is the innovative mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) and its customized exchange-correlation functionals such as the DTCAM series of VAEE, XI, XIV, AEE, and VEE, which significantly expand the applicability scope of DFT...
大家好，我想用MRSF-TDDFT找最低的S和T的MECP。这里的S是双自由基，只能用MRSF算准；T也是个双...
小弟初学gamess，希望利用其中的sf-tddft寻找势能曲线的圆锥交叉，参考的文献为J. Phys. Chem. A, ...