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Additional Research Data supporting "Diagrammatic Coupled Cluster Monte Carlo"


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Type

Dataset

Change log

Authors

Di Remigio, Roberto 
Crawford, T Daniel 
Thom, AJW 

Description

Research data supporting "Diagrammatic Coupled Cluster Monte Carlo" paper. This includes all output files for diagrammatic Coupled Cluster Monte Carlo simulations performed upon the nitrogen molecule with a internuclear separation of 3.6Bohr in STO-3G and 6-31G basis sets. The remaining results within the paper and the code used to generate these results can be found at https://doi.org/10.17863/CAM.34952, and we refer to this deposit for additional clarification on the topic covered. All energies are in atomic units (Hartrees).

Version

Software / Usage instructions

The python code used to generate these results can be found at https://doi.org/10.17863/CAM.34952

Keywords

Coupled Cluster, Quantum Monte Carlo, Electronic Structure

Publisher

Sponsorship
Royal Society (uf110161)
Royal Society (UF160398)
Relationships
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