TD)DFT的服务器。淘宝上给我推荐的处理器是6248R两颗。我看隔壁组配置的有3990x的cpu，但是在论坛上...
In this study, density functional theory calculation on mono-cationic cation-π complexes of diborynes has been made to understand the interaction in cation-π complexes of diboryne. Results suggest that apart from the smaller cations Li+ and Na+, larger cation like K+ ion could also form ...
例如此程序的压缩包里有一个uracil.gjf，TDDFT计算时用了IOp(9/40=4)，算出来的文件时uracil.out，...
Method All calculations were performed using DFT and the ORCA 4.1.0 program package as the main tool for geometry optimization and frequency calculations. The Avogadro 1.2.1 visualization tool was used to prepare all input files executed by ORCA 4.1.0. The BP86, B3LYP, and wB97M series of ...
In the present work, the structural and electronic properties of the derivatives of ruthenium-based dyes designed for use as sensitizers in DSSCs were studied using DFT and TD-DFT methods. In order to design novel ligands that improve the dye performances in dye-sensitized solar cells, we repla...
electric perturbation in the dipole approximation, have been calculated for the neutral [M(H_2imXdt)(H_2imYdt)] (M = Ni, Pd, Pt; H_2imXdt = monoanion of imidazolidine-2-chalcogenone-4,5-dithione; X = O,S,Se; Y = O,S,Se; X ≠ Y) model complexes within the TD-DFT ...
2.At the TD-DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground- and excited-state geometries,respectively.在含时密度泛函方法水平上,我们以分子的基态、激发态优化几何为基础分别研究了它们的吸收和磷光性质。 英文短句/例句 1...
运用第一性原理研究了MAPbI2Cl/RbPbI3, MAPbI2Cl/RbSnI3和MAPbI3/RbSnI2Cl异质结构(MA=CH3NH3)的电子和光学性能.结果表明MAPbI3/RbSnI2Cl和MAPbI2Cl/RbSnI3结构具有半导体特性,其带隙分别为0.19和0.97 eV.通过有效质量计算表明,MAPbI2Cl/RbSnI3和MAPbI3/RbSnI2Cl可应用于光伏元件.此外,能态密度图显示...
TDDFT-SOS 计算了 7 值的色散行为 . 取计 算的 7 值对输入能量 (0.0~ .5 V) 作图 ( 图 ). 从 图 可以看出 呋喃同系物 C4H4X(X=O S S T ) 在外场频率小于 1.4 V 时 存在很小的色散作 9 高等学校化学学报 VOI . 6 用 .C4~40 C4~4S C4~4Se 和 C4~4Te 分别在 2 O 1 9 1 8 ...
Time-dependent (TD) DFT [15] is used widely to calculate the electronically excited states of molecules at both reasonable and computational expense [5,15–18]. In particular, LC-DFT with the non-empirically tuned optimal range separation parameter, using Koopman’s theorem proposed by Baer and...