Methods to calculate electronic excited-state dynamics for molecules on large metal clusters with many states: ensuring fast overlap calculations and a robust choice of phase

HIGHLIGHTS

• who: Hsing-Ta Chen and colleagues from the Department of Chemistry, University of Pennsylvania, South, th Street, Philadelphia, Pennsylvania, United States have published the research work: Methods to Calculate Electronic Excited-state Dynamics For Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase, in the Journal: (JOURNAL)
• what: Specifically (i) following Head-Gordon et al the authors implement an exact evaluation of the overlap of singly-excited electronic states at different nuclear geometries using a biorthogonal basis and_(ii) the authors employ a unified protocol __NEWPAGE__for . . .
  

   

  

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