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A surface hopping algorithm for nonadiabatic minimum energy path calculations.

Igor Schapiro1, Daniel Roca-Sanjuán, Roland Lindh

  • 1Department of Chemistry, Bowling Green State University, Bowling Green, Ohio, 43403.

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Summary
This summary is machine-generated.

This study presents a new algorithm for calculating minimum energy paths near electronic state degeneracies. The method improves computational efficiency for studying excited-state chemical reactions involving conical intersections.

Keywords:
CASSCFasulamdioxetaneminimum energy pathretinalsurface hopping algorithmthymine

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Calculating minimum energy paths is crucial for understanding chemical reactions.
  • Regions of degeneracy in adiabatic states pose significant computational challenges.
  • Excited state reactivity often involves complex pathways with avoided crossings and conical intersections.

Purpose of the Study:

  • To develop a robust algorithm for computing minimum energy paths in regions of electronic state degeneracy.
  • To facilitate the study of excited state reactivity, particularly at conical intersections.
  • To overcome convergence issues encountered in quantum chemistry calculations near degeneracies.

Main Methods:

  • An algorithm based on analyzing changes in the multiconfigurational wave function.
  • Decision-making process to continue optimization on the same electronic state or switch to a different one.
  • Implementation within the MOLCAS quantum chemistry package.

Main Results:

  • The algorithm successfully navigates regions of near-degeneracy and conical intersections.
  • Demonstrated utility through applications on thymine, asulam, 1,2-dioxetane, and a model of 11-cis-retinal.
  • Overcomes convergence difficulties inherent in calculations near degenerate electronic states.

Conclusions:

  • The developed algorithm provides a reliable method for computing minimum energy paths in challenging electronic systems.
  • This computational tool enhances the study of excited-state dynamics and reaction mechanisms.
  • The implementation in MOLCAS makes it accessible for broader application in quantum chemistry research.