Equation-Of-Motion Coupled-Cluster Theory Based On The 4-Component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies For Single Electron Detachment, Attachment And Electronically Excited States: Dataset

Name: Equation-Of-Motion Coupled-Cluster Theory Based On The 4-Component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies For Single Electron Detachment, Attachment And Electronically Excited States: Dataset
Creator: CNRS / Universite Paul Sabatier, Centre for Advanced Study at the Norwegian Academy of Science and Letters; University of Michigan, CNRS / Universite de Lille; CNRS / Universite de Lille; VU University Amsterdam
Published: 2018-07-24T00:00:00+08:00

Zenodo2018-07-24 更新2026-04-07 收录

相对论量子化学

分子光谱学参数预测

数据链接：

https://zenodo.org/record/1320319 数据链接链接失效反馈

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资源简介：

This dataset collects the unprocessed (= outputs from calculations) and processed (= outputs from fits for obtaining spectroscopic constants) results discussed in the paper titled "Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states", by Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes.

提供机构：

CNRS / Universite Paul Sabatier, Centre for Advanced Study at the Norwegian Academy of Science and Letters; University of Michigan, CNRS / Universite de Lille; CNRS / Universite de Lille; VU University Amsterdam

创建时间：

2018-07-24