Research data supporting "Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach"

Research data supporting "Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach"

Repository URI

https://www.repository.cam.ac.uk/handle/1810/310939

Repository DOI

https://doi.org/10.17863/CAM.55611

Files

noci_pt2.zip (5.9 MB)

Type

Dataset

Authors

Burton, Hugh

https://orcid.org/0000-0002-1342-2056

Thom, Alexander

https://orcid.org/0000-0002-2417-7869

Description

Title: Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach

Created: 2020-07-28 Author : Hugh G. A. Burton and Alex J. W. Thom

Further information is provided in the metadata.txt file within the repository.

Software / Usage instructions

Software and usage information is provided in the metadata.txt file within the repository.

Keywords

Electron Correlation, Hartree-Fock, Electronic Structure, Nonorthogonal Configuration Interaction, Theoretical Chemistry

Rights

Attribution 4.0 International (CC BY 4.0)

Relationships

Supplements:

https://www.repository.cam.ac.uk/handle/1810/308595

https://doi.org/10.1021/acs.jctc.0c00468

Collections

Research Data - Chemistry