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

Journal of Computational Chemistry
Juan Modesto Clemente-JuanEugenio Coronado

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. © 2018 Wiley Periodicals, Inc.

References

May 15, 1995·Physical Review. B, Condensed Matter·G Grosso Pastori Parravicini G
Jul 19, 2002·Chemical Society Reviews·Bruce S BrunschwigNorman Sutin
Jan 23, 2003·Journal of the American Chemical Society·Craig S LentMarya Lieberman
Dec 22, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Paul KögerlerAchim Müller
Sep 6, 2012·Chemical Society Reviews·Juan M Clemente-JuanAlejandro Gaita-Ariño
Sep 4, 2015·The Journal of Chemical Physics·Andrew PaliiSophia Klokishner
Jul 12, 2016·Journal of Chemical Theory and Computation·Juan Modesto Clemente-JuanBoris Tsukerblat

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