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Simplified reference wave functions for multireference perturbation theory.

David Robinson¹, Joseph J W McDouall

¹School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.

The Journal of Physical Chemistry. A

|August 31, 2007

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Simplifications in multireference second-order Møller-Plesset perturbation theory (MRMP2) calculations offer a cheaper way to find reliable reference wave functions. These methods enable broader applications of MRMP2 in chemistry.

Area of Science:

Quantum Chemistry
Computational Chemistry

Background:

Multireference second-order Møller-Plesset perturbation theory (MRMP2) is a powerful method for electronic structure calculations.
Accurate reference wave functions are crucial for MRMP2, but their computation can be demanding.

Purpose of the Study:

To investigate simplifications in defining reference wave functions for MRMP2 calculations.
To assess the feasibility of using computationally cheaper approximations without sacrificing accuracy.

Main Methods:

Avoided usual multiconfigurational orbital optimization by using Hartree-Fock or Kohn-Sham orbitals.
Replaced complete configuration expansion with a truncated expansion in active-space orbitals.
Applied spin-component-scaling to the multireference perturbation expansion.

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Main Results:

Calculated barrier heights for 15 chemical processes using the simplified MRMP2 approach.
The simplified methods yielded reliable reference wave functions.
The approximations provide a cost-effective alternative to full MRMP2 calculations.

Conclusions:

The introduced simplifications allow for the generation of reliable and relatively inexpensive reference wave functions for MRMP2.
These advancements are expected to expand the applicability of MRMP2 to a wider array of chemical systems.
This work paves the way for more accessible high-level electronic structure calculations.