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Frenkelexcitons

Andy Kaiser requested to merge andy.kaiser/OpenMolcas:excitonstomaster into master

Implementation of a Frenkel exciton protocol into the OpenMolcas package. Calculates the intersystem couplings beyond the dipole-dipole approximation using the Cholesky decomposition, builds then the Hamiltonian, which is diagonalized obtaining the eigenvectors and eigenenergies from which the absorption spectrum is calculated. The respective inputs are found in the SI section of the OM paper 2023.

  • Documentation updated or not needed.
  • Test created or not needed.
  • Attribution in source files and CONTRIBUTORS.md updated if necessary.
Edited by Andy Kaiser

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