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

Juan M. Clemente-Juan, Andrew Palii, Boris Tsukerblat, Eugenio Coronado

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)1815-1827
Number of pages13
JournalJournal of Computational Chemistry
Volume39
Issue number22
DOIs
StatePublished - 15 Aug 2018

Keywords

  • dynamic Jahn–Teller effect
  • intervalence absorption
  • mixed valency
  • molecular magnetism
  • symmetry
  • vibronic coupling

ASJC Scopus subject areas

  • Chemistry (all)
  • Computational Mathematics

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