Dataset for: How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
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下载链接:
https://iro.uiowa.edu/esploro/outputs/dataset/9984367055902771
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资源简介:
This data set contains the energies and input parameters for coupled cluster singles and doubles (CCSD) calculations run on our uniform electron gas (UEG) system using UEGCCD-DEV, our connectivity twist averaging (cTA) code. The calculations in this data set were run over a range of seven of the densities designated by the Wigner–Seitz radius (rs). This range of calculations included the basis set scan data for the complete basis set (CBS) extrapolations used in the basis set corrections as well as the electron (N) range data for each rs. These were used to obtain the thermodynamic limit (TDL) results for the UEG system described in our paper. Open shell (OS) electron numbers were used for the TDL calculations with a basis set size designated by the ratio fcut^(M) = 2 for all rs. The rs = 1.0 data for basis set size fcut^(E) = 2 for both open and closed shell (CS) electron numbers have also been included so that they can be compared with the new basis set described in the paper. The basis set range calculations used in the paper to calculate the basis set corrections have also been included in this repository. The code used to run all these calculations is a locally modified version of a github repository that we also used in previous work: http://github.com/jamesjshepherd/uegccd.
提供机构:
University of Iowa
创建时间:
2023-05-28



