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Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.

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GemCC Data

This folder contains the results obtained by using newly introduced Coupled Cluster-Inspired flexible Geminal Wavefunctions based methods using STO-6G basis set for following molecular systems.

1. (H2)2
Planar models:

  • H4 (Trapezoidal)
  • P4 (Rectangular)
  • D4 (Linear)
  • S4 (Square)

Nonplanar models:

  • T4
  • V4

2. BeH2: Perpendicular C2v insertion of Be into H2

3. H8 Linear Chain

4. H8 Cube

5. H10

  • Chain
  • Ring
  • Sheet
  • Pyramid

*FCI energy values for all H10 systems are obtained from the GitHub repository of The Evangelista Lab.
F. A. Evangelista and N. H. Stair, “Github repository:https://github.com/evangelistalab/hydrogen-models-data,” (2020)

Acknowledgements

This work was supported by Oak Ridge Associated Universities (ORAU) and The Molecular Sciences Software Institute (MolSSI).

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Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.

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