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Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors.

Satoshi Maeda1, Koichi Ohno1, Keiji Morokuma1

  • 1Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan, Toyota Physical and Chemical Research Institute, Nagakute, Aichi 480-1192, Japan, and Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.

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Researchers developed a new method to optimize critical points on conical intersection (CI) hyperspace without needing the coupling derivative vector (CDV). This approach accurately finds minimum energy and saddle points, aiding CI exploration.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Conical intersections (CIs) are crucial in molecular dynamics, where two diabatic potential energy surfaces (PESs) of the same symmetry cross.
  • The branching plane (BP), defined by the difference gradient vector (DGV) and coupling derivative vector (CDV), is essential for exploring CI hyperspace and locating critical points.
  • CDV is not always accessible with all ab initio methods, posing a challenge for CI exploration.

Purpose of the Study:

  • To develop a novel computational approach for optimizing critical points on the CI hypersurface.
  • To enable CI exploration without the necessity of the coupling derivative vector (CDV).
  • To validate the accuracy and utility of the new method for locating minimum energy CIs and saddle points.

Main Methods:

  • Development of a branching plane (BP) updating method that bypasses the need for the coupling derivative vector (CDV).
  • Optimization of critical points (minimum energy and saddle points) on the conical intersection hypersurface.
  • Minimum energy path following within the CI hypersurface.
  • Numerical testing using C6H6 and C5H8N(+) systems.

Main Results:

  • A new, accurate method for optimizing critical points on CI hypersurfaces was successfully developed.
  • The approach effectively determined minimum energy CIs and first-order saddle points without requiring CDV.
  • The method proved useful for minimum energy path following within the CI hypersurface.
  • Numerical tests on C6H6 and C5H8N(+) validated the approach's accuracy and utility.

Conclusions:

  • The developed BP updating method provides an accurate and practical way to explore CI hyperspace.
  • This approach overcomes the limitation of CDV unavailability in certain ab initio calculations.
  • The method is highly beneficial for optimizing critical points and navigating the CI hypersurface in chemical dynamics studies.