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Related Experiment Videos

Nuclear-magnetic-resonance shielding constants calculated by pseudospectral methods.

Yixiang Cao1, Michael D Beachy, Dale A Braden

  • 1Schrödinger, Inc., New York, New York 10036, USA. cao@schrodinger.com

The Journal of Chemical Physics
|June 25, 2005
PubMed
Summary

We developed a pseudospectral (PS) algorithm for calculating nuclear magnetic shielding constants. This method is highly accurate and significantly more efficient than conventional approaches for Hartree-Fock (HF) and density-functional theory (DFT) calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Electronic Structure Theory

Background:

  • Nuclear magnetic shielding constants are crucial for interpreting NMR spectra.
  • Accurate calculation of these constants is computationally demanding.
  • Existing methods face challenges with large molecular systems.

Purpose of the Study:

  • To develop a novel algorithm for calculating nuclear magnetic shielding constants.
  • To implement this algorithm using pseudospectral (PS) ab initio electronic structure methods.
  • To evaluate the efficiency and accuracy of the new method.

Main Methods:

  • Developed a pseudospectral (PS) algorithm for ab initio electronic structure calculations.
  • Applied the PS methodology to evaluate nuclear magnetic shielding constants using gauge-including atomic orbitals (GIAOs).

Related Experiment Videos

  • Utilized both spin-restricted and spin-unrestricted formalisms within Hartree-Fock (HF) and density-functional theory (DFT).

    • Main Results:

    • Calculated nuclear magnetic shielding constants for 21 small molecules with absolute mean errors < 0.3 ppm compared to analytic integral results.
    • Demonstrated that PS methods are an order of magnitude more efficient than conventional methods for large molecules (510-1285 basis functions).
    • PS-HF was 9-26 times faster, and PS-DFT (B3LYP) was 6-21 times faster than conventional integral technology.

    Conclusions:

    • The developed PS algorithm provides an accurate and highly efficient approach for calculating nuclear magnetic shielding constants.
    • This methodology significantly accelerates electronic structure calculations for both HF and DFT.
    • The PS method offers a substantial computational advantage for large molecular systems in NMR chemical shift prediction.