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An efficient atomic orbital based second-order Møller-Plesset gradient program.

Svein Saebø1, Jon Baker, Krzysztof Wolinski

  • 1Department of Chemistry, Mississippi State University, Mississippi State, Mississippi 39762, USA. ss1@ra.msstate.edu

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary
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This study presents an orbital-invariant atomic orbital formulation for Møller-Plesset second-order perturbation theory (MP2) gradients. The new method enhances computational efficiency for large molecular systems, offering significant savings in storage and time.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of molecular gradients is crucial for chemical process simulation.
  • Existing Møller-Plesset second-order perturbation theory (MP2) gradient formulations face challenges with frozen orbitals and computational cost.
  • Atomic orbital formulations can offer advantages in storage and speed.

Purpose of the Study:

  • To derive and program detailed working equations for closed-shell MP2 gradients using an orbital-invariant atomic orbital formulation.
  • To develop a computationally efficient method for calculating MP2 gradients.
  • To enable accurate calculations for larger molecular systems.

Main Methods:

  • Orbital-invariant atomic orbital formulation of MP2 energy and gradient.

Related Experiment Videos

  • Implementation of detailed working equations for closed-shell MP2 gradients.
  • Utilizing canonical molecular orbitals in the current program.

    • Main Results:

    • Successful derivation and programming of closed-shell MP2 gradients.
    • Demonstrated computational savings in storage and computer time compared to other formulations.
    • Achieved efficient calculations for systems up to approximately 100 atoms and 1000 basis functions on a single PC.

    Conclusions:

    • The orbital-invariant atomic orbital formulation provides an efficient and robust method for MP2 gradient calculations.
    • This approach overcomes limitations of previous methods regarding frozen orbitals.
    • The developed code shows promise for handling larger molecular systems, with parallelization efforts ongoing.