12 citations · 12 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024
Optimizing Conical Intersections Without Explicit Use of Non-Adiabatic Couplings
Juan Sanz García, Rosa Maskri, Alexander Mitrushchenkov +1
We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods a…
physics.chem-ph2022★ 12 cited
The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics
Rosa Maskri, Loïc Joubert-Doriol
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from q…