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Theoretical interpretation of Grimme's spin-component-scaled second order Møller-Plesset theory
1Laboratory of Theoretical Chemistry, Institute of Chemistry, Loránd Eötvös University, P.O. Box 32, H-1518 Budapest, Hungary.
The Journal of Chemical Physics
|December 15, 2006
Summary
Spin-component-scaled second order Møller-Plesset theory is a generalized two-parameter scaling of the zero order Hamiltonian. This approach extends Feenberg
Area of Science:
- Quantum chemistry
- Theoretical chemistry
- Computational physics
Background:
- Second order Møller-Plesset perturbation theory is a standard method in quantum chemistry.
- Spin-component scaling is a technique to improve the accuracy of such methods.
Purpose of the Study:
- To provide a new interpretation of spin-component-scaled second order Møller-Plesset theory.
- To connect this theory to a more general framework of Hamiltonian scaling.
Main Methods:
- Theoretical analysis of spin-component-scaled second order Møller-Plesset theory.
- Comparison with Feenberg's scaling approach.
Main Results:
- Spin-component-scaled second order Møller-Plesset theory can be viewed as a two-parameter scaling of the zero order Hamiltonian.
- This interpretation generalizes Feenberg's method.
Conclusions:
- The proposed interpretation offers a deeper understanding of spin-component-scaled Møller-Plesset theory.
- This work bridges Grimme's and Feenberg's theoretical approaches.
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