Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture"

Name: Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture"
Creator: Loughborough University
Published: 2023-05-30 00:00:00
License: 暂无描述

repository.lboro.ac.uk2023-05-30 更新2025-01-09 收录

下载链接：

https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Toward_an_Understanding_of_Electronic_Excitation_Energies_Beyond_the_Molecular_Orbital_Picture_/11548560/1

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资源简介：

Contenturacil/ADC2 - Q-Chem input/output files for ADC(2) computations on uraciluracil/PBE0 - Q-Chem input/output files for TDDFT/PBE0 computations on uraciluracil/CASSCF - OpenMolcas input/output files for CASSCF(10/7) computations on uracilacenes - Q-Chem input/output files for ADC(2) computations on naphthalene, anthracene, tetracene and pentaceneoctatetraene - Q-Chem input/output files for CIS computations on octatetraene

Contenturacil/ADC2 - Q-Chem 输入/输出文件，用于对尿苷/尿苷/PBE0 的 ADC(2) 计算；Q-Chem 输入/输出文件，用于尿苷/尿苷/CASSCF 的 TDDFT/PBE0 计算；OpenMolcas 输入/输出文件，用于尿苷烯的 CASSCF(10/7) 计算；Q-Chem 输入/输出文件，用于萘、蒽、四苯并苯和五苯并苯八苯并环的计算；Q-Chem 输入/输出文件，用于八苯并环的 CIS 计算。

提供机构：

Loughborough University