首页/数据集/Data for the manuscript "Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following"

Data for the manuscript "Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following"

NIAID Data Ecosystem2026-05-01 收录

激发态电子结构

鞍点收敛方法

数据链接：

https://zenodo.org/record/7782388 数据链接链接失效反馈

官方服务：

资源简介：

Data of all energy curves presented.

应用场景：

创建时间：

2023-03-30

激发态电子结构

光子模拟

Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we develop a perturbative spin–orbit coupling method within the linear response time-dependent density function

NIAID Data Ecosystem60

TD-DFT of Diketopyrrolopyrrole (DPP) Annihilators

激发态电子结构

有机光电材料

Molecular geometry of the excited triplet and singlet state energies of DPP derivatives (DPP-S-Th, DPP-Th, DPP-S-2tb-Th, and DPP-2tb-Th) were modelled using the quantum chemistry software ORCA. Densit

NIAID Data Ecosystem30

A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States

激发态电子结构

密度泛函理论方法

A simple and robust range-separated (RS) double-hybrid (DH) time-dependent density functional approach is presented for the accurate calculation of excitation energies of molecules within the Tamm–Dan

Figshare2021-01-05 更新20

Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States

激发态电子结构

密度泛函理论方法

Our recently presented range-separated (RS) double-hybrid (DH) time-dependent density functional approach [J. Chem. Theory Comput. 17, 927 (2021)] is combined with spin-scaling techniques. The propose

NIAID Data Ecosystem60

Root-mean-squared deviation for 7-AIH+ (cc-pVDZ)

分子动力学模拟

激发态电子结构

This dataset contains the root-mean-squared deviation (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of

Figshare2022-01-29 更新30

Data for the manuscript "Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following"

资源简介：

相关数据集