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...
In an application to the ground and excited states of a Be atom, UMRSF-TDDFT successfully recovers the degenerate states, with its energies slightly reduced compared to its RO counterpart, due to the additional variational flexibility of UKS. A clear difference between UMRSF and U-SF-TDDFT ...
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
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...
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...
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...
The missing doubly excited state of H2 observed in TDDFT is accurately captured by MRSF-TDDFT, which also reproduces the correct asymptotic bond-breaking potential energy surface. Furthermore, the CoIns of butadiene, missed by both TDDFT and Complete-Active Space Self-Consistent Field (CASSCF) ...