Note: The performance of CIPSI on the ground state electronic energy of benzene
收藏数据链接：
官方服务：
资源简介：
This archive contains the outputs of the calculations runs to estimate the full configuration interacion ground state energy of the benzene molecule, with the cc-pVDZ basis set. The calculations were run with Quantum Package, and we also provide the submission scripts where the input parameters are specified. The localized orbitals are provided as an input. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481)
提供机构：
Zenodo创建时间：
2020-10-09
