Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding.

Area of Science:

• Computational Chemistry
• Quantum Mechanics
• Electronic Structure Theory

Background:

• Embedding theories offer a path to overcome the scaling and accuracy limitations inherent in traditional simulation methods.
• These theories aim to achieve high-level accuracy at a reduced computational cost by integrating diverse computational methods.

Purpose of the Study:

• To address the critical challenge of combining diverse theories within an embedding simulation framework.
• To investigate and resolve discrepancies arising from different basis set and electron-ion potential representations in embedding methods.

Main Methods:

• Implementation of Potential Functional Embedding Theory (PFET) at a correlated wave function level.
• Development of remedies for basis set and electron-ion potential representation mismatches.
• Assessment of the PFET scheme's performance when employing mixed basis sets.

Main Results:

• Successfully implemented PFET at a correlated wave function level.
• Devised strategies to reconcile differing basis set and electron-ion potential representations.
• Demonstrated the performance of the PFET scheme under mixed basis set conditions.

Conclusions:

• The developed remedies effectively address discrepancies in basis set and electron-ion potential representations.
• The PFET scheme shows promise for accurate and computationally efficient simulations even with mixed basis sets.
• This work lays the foundation for robust multi-method embedding simulations.