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 C_2v 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).