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Second-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems.

P Salvador¹, I Mayer

¹Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary.

The Journal of Chemical Physics

|July 23, 2004

Summary

This study introduces a new computational method for accurately calculating intermolecular interactions in open-shell systems, achieving perfect performance. The approach shows excellent agreement with existing methods, offering a reliable tool for chemical research.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Intermolecular interactions are crucial in chemical processes.
Basis set superposition error (BSSE) can affect interaction energy calculations.
Existing methods for open-shell systems have limitations.

Purpose of the Study:

To apply a BSSE-free second-order Møller-Plesset perturbation theory to open-shell systems.
To validate a new computational realization of the chemical Hamiltonian approach.
To compare results with the counterpoise correction (CP) scheme.

Main Methods:

Utilizing a "chemical Hamiltonian approach" for BSSE-free calculations.
Implementing an effective computer realization for open-shell systems.

Related Experiment Videos

Performing calculations on model systems (CH4-H2O, NO-HF).

Main Results:

The method demonstrated perfect performance in numerical examples.
Excellent agreement was found with the a posteriori counterpoise correction (CP) scheme for large basis sets.
The study confirmed theoretical analyses regarding the method's accuracy.

Conclusions:

The BSSE-free method is highly effective for open-shell intermolecular interactions.
The new computational realization provides accurate and reliable results.
The limitations and difficulties of CP correction in open-shell systems were discussed.