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Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method.

Simone Kossmann1, Frank Neese1

  • 1Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany and Max-Planck Institut für Bioanorganische Chemie, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany.

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This study introduces the RIJCOSX approximation for efficient second-order Møller-Plesset perturbation theory (MP2) energy calculations. The new method significantly speeds up computations while maintaining high accuracy for energies and molecular structures.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Second-order Møller-Plesset perturbation theory (MP2) is a standard method for accurate electronic structure calculations.
  • MP2 calculations can be computationally expensive, especially for large systems and basis sets.
  • Efficient approximations are crucial for extending the applicability of MP2 theory.

Purpose of the Study:

  • To present and validate the RIJCOSX approximation applied to MP2 theory.
  • To demonstrate the efficiency and accuracy of the RIJCOSX-MP2 method.
  • To benchmark RIJCOSX-MP2 against conventional MP2 and RI-MP2 methods.

Main Methods:

  • The RIJCOSX approximation combines a Split-RI-J variant for Coulomb matrices and a 'chain-of-spheres' algorithm for exchange matrices.
  • Working equations for RIJCOSX-MP2 are derived.
  • The method is implemented in the ORCA electronic structure package.

Main Results:

  • RIJCOSX-MP2 achieves speedups of 5-7 times compared to conventional MP2 for large basis sets.
  • Total energies are reproduced with an average error of less than or equal to 0.8 kcal/mol.
  • Geometrical parameters show minimal deviations (bond lengths ~0.1 pm, bond angles ~0.2 degrees).
  • RIJCOSX-MP2 gradients show good parallelization performance with a speedup of 8.2 on 10 processors.

Conclusions:

  • The RIJCOSX approximation provides a significant acceleration of MP2 calculations without substantial loss of accuracy.
  • This method enhances the efficiency of energy calculations and structure optimizations.
  • The implementation in ORCA makes these computational improvements readily accessible.