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...
我个人感觉自旋污染算是SF-TDDFT的致命问题，因为找S0/S1交叉点是SF-TDDFT的重要功能，但自旋污染导致...
A clear difference between UMRSF and U-SF-TDDFT is evident in the bond breaking of the hydrogen fluoride system, as the latter misses an important configuration. In the case of the Jahn–Teller distortion of trimethylenemethane (TMM), the relative singlet energy compared to the triplet is ...
摘要: An unrestricted version of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (UMRSF-TDDFT) was developed based on unrestricted Kohn鈥揝ham orbitals (UKS) with a new molecular orbital...收藏 引用 批量引用 报错 分享
stdaprogram for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT) This project provides thestdaprogram. Installation Statically linked binaries can be found at the projectsrelease page. To build from source this project uses amakebased...
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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 and TDDFT. Op...
stdaprogram for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT) This project provides thestdaprogram. Installation Statically linked binaries can be found at the projectsrelease page. To build from source this project uses amakebased...
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...
我试了一下，2024 R2 Patch 1可以计算MRSF-TDDFT中=0, =2.0最低三重态的解析导数，没试过其他...