Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron...

Area of Science:

• Computational chemistry
• Quantum chemistry

Background:

• Electron repulsion integrals are fundamental in quantum chemistry calculations.
• Efficient computation of these integrals is crucial for large molecular systems.

Purpose of the Study:

• To develop a novel, efficient algorithm for evaluating electron repulsion integrals.
• To extend the algorithm to handle general-contraction basis sets.

Main Methods:

• The proposed method, ACE-TRR, utilizes a transfer relation scheme.
• It is based on the accompanying coordinate expansion and recurrence relation method.
• The algorithm is adapted for general-contraction basis sets.

Main Results:

• The ACE-TRR algorithm demonstrates significant efficiency.
• Its effectiveness is validated for systems containing heavy elements.
• The method performs well with f- and g-orbitals, characterized by long contractions and high angular momenta.

Conclusions:

• The ACE-TRR algorithm provides an efficient approach for calculating electron repulsion integrals.
• This method is well-suited for computational studies involving heavy elements and complex orbital types.