scf convergence threshold = 1.0E-06 estimated scf accuracy < 2.91950132 Ry estimated sc...
那我建议使用GW-BSE方法计算固体的激发态。有更为严谨和成熟的方法不用，却用Delta SCF，我不理解。
All three methods unanimously\nagree in terms of the PES topologies, which are furthermore fully consistent\nwith existing experimental data concerning the photo-isomerization mechanism.\nIn particular, sum-method corrected Delta-SCF and TD-DFT yield very similar\nresults for S1 and S2, when based...
Assessing computationally efficient isomerization dynamics: Delta-SCF density-functional theory study of azobenzene molecular switching 来自 掌桥科研 喜欢 0 阅读量: 96 作者:RJ Maurer,K Reuter 摘要: We present a detailed comparison of the S0, S1 (n→ π*) and S2 (π→π*) potential energy ...
之前一直用TD-DFT算磷光，但是审稿人要求用Delta-SCF计算发射，，求输入文件~谢谢虫友~~...
We used Delta SCF, Slater's transition state (STS), and two previously proposed shifted STS (1) and shifted STS (2) methods, which have been developed. The errors of Delta SCF and STS come mainly from the self-interaction errors (SIE) and can be corrected with a shifting scheme. In ...
In this work, we present a novel Delta SCF-NA-MD methodology that aims to account for electron-hole interactions and electron-phonon back-reaction critical in modelling photoinduced nuclear dynamics. The excited states dynamics is described using the delta self-consistent field (Delta SCF) technique...
Delta-SCFNiOexcitationThis paper reports calculated energies and electronic structures of nineteen excited states in NiO based on a Delta-SCF approach reported previously for the d -> d transitions in NiO and Sr2CuO2Cl2. They are the spin-flip: up arrow up arrow ->down arrow down arrow; ...
超出opt的优化步数，把输出结构作为初始结构继续优化。还是希望高人指点一下什么是 delta SCF method??