globulion/eopdev: EOPDev 1.0.0, 2020-11-19

EOPDev 1.0.0

Develop effective one-electron potential (EOP) operators for Quantum Chemistry of extended molecular aggregates. The EOP technique enables to effectively eliminate electron repulsion integrals (ERI) from fragment-based (FB) methods , making them computationally more efficient while maintaining accuracy. By combination of EOP and FB methodologies, effective fragment parameters (EFP) can be defined.

Features

• [x] Simple platform to develop custom EOPs
• [x] Demonstrative examples of using EOPs
• [x] Extensive Python interface
• [x] Object-Oriented

References

[1] B. Błasiak, "One-Particle Density Matrix Polarization Susceptibility Tensors", J. Chem. Phys. 149, 164115 (2018).

[2] B. Błasiak, J. D. Bednarska, M. Chołuj, R. W. Góra, W. Bartkowiak, "Ab Initio Effective One-Electron Potential Operators: Applications for Charge-Transfer Energy in Effective Fragment Potentials", J. Comput. Chem.; 1-14 (2020).

[3] B. Błasiak, W. Bartkowiak, R. W. Góra, "An Effective Potential for Frenkel Excitons", Phys. Chem. Chem. Phys. (2020).