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Project Polonez 3

EOP Procedure

The Effective One-electron Potential procedure for fragmentation methods, which is central to the Project's proposal, was developed, implemented in a computer code, and successfully applied to a couple of Computational Chemistry problems:

  • evaluating charge transfer term between molecules in condensed phases
  • evaluating excitonic energy transfer couplings at short distances between interacting chromophores

In the course of the Project, quantum chemistry program EOPDev has been developed. Its main goal is to facilitate the development of custom (user-defined) one-electron potentials for fragment-based methods of Computational Chemistry. Psi4 quantum chemistry Program is a base for EOPDev, which is its plugin. To make potential users more familiar with Psi4 as a development platform tool, Polonez Team organized a quantum chemistry workshop, in which topics such as population analysis of molecular charge distributions, Hartree-Fock model, Configuration Interaction Singles theory, and Trajectory Surface Hopping dynamics, were covered from a programmer/theorist point of view.

Ostatnia modyfikacja: 14-01-2021 Utworzone przez: Bartosz Błasiak Opublikowane przez: Bartosz Błasiak
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