6533b823fe1ef96bd127e9a7

RESEARCH PRODUCT

VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties

Juan M. Clemente-juanBoris TsukerblatEugenio CoronadoAndrew Palii

subject

Multi-mode optical fiberComputer scienceFortran02 engineering and technologyGeneral ChemistryElectron010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesSymmetry (physics)0104 chemical sciencesComputational scienceComputational MathematicsVibronic couplingCore (graph theory)Code (cryptography)Condensed Matter::Strongly Correlated Electrons0210 nano-technologycomputerEnergy (signal processing)computer.programming_language

description

We present a FORTRAN code based on a new powerful and efficient computational approach to solve multidimensional dynamic Jahn-Teller and pseudo Jahn-Teller problems. This symmetry-assisted approach constituting a theoretical core of the program is based on the full exploration of the point symmetry of the electronic and vibrational states. We also report some selected examples of increasing complexity aimed to display the theoretical background as well as the advantages and capabilities of the program to evaluate of the energy pattern, magnetic and optical properties of large multimode vibronic systems. © 2018 Wiley Periodicals, Inc.

yearjournalcountryeditionlanguage
2018-08-15Journal of Computational Chemistry
https://doi.org/10.1002/jcc.25355