Dataset for "Power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit”

Tina N Mihm; Bingdi Yang; James J Shepherd

doi:10.25820/data.006139

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Dataset for "Power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit”

Tina N Mihm, Bingdi Yang and James J Shepherd

University of Iowa

2021

DOI: 10.25820/data.006139

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DATASET_Mihm2021_README5.23 kBDownload View

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Abstract

This data set contains the energies and input parameters for the coupled cluster doubles (CCD) calculations run using our connectivity twist averaging (cTA) code, UEGDEV, over a range of 9 densities designated by the Wigner–Seitz radius, rs. This included the basis set scan data for the complete basis set extrapolation (CBS) used in the basis set correction, and the electron, N, range data for each rs used to obtain thermodynamic limit (TDL) results. The basis set size designated by the ratio fcut = 4 was used for all rs. The rs = 1.0 data for fcut = 2 has also been included as it was used to show the transferability of the basis set correction. The basis set corrections used in the paper to remove the basis set incompleteness error (BSIE) have been included with the electron number and basis set they correspond to as a .csv. The code use to run all these calculations is a locally modified version of a github repository used in previous work http://github.com/jamesjshepherd/uegccd.

Electronic Structure

Coupled Cluster Doubles (CCD) Theory

Single Twist Angle

Connectivity Twist Averaging (cTA)

Convergence Rates

Power Laws

Details

Title: Subtitle: Dataset for "Power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit”
Creators: Tina N Mihm
Bingdi Yang
James J Shepherd - University of Iowa, Chemistry
Resource Type: Dataset
Publisher: University of Iowa
DOI: 10.25820/data.006139
Date published: 2021
Academic Unit: Chemistry
Record Identifier: 9984021592502771

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Dataset for "Power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit”

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