The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

Default user image.

Per-Åke Malmqvist

Senior lecturer

Default user image.

Modern quantum chemistry with [Open]Molcas

Author

  • Francesco Aquilante
  • Jochen Autschbach
  • Alberto Baiardi
  • Stefano Battaglia
  • Veniamin A. Borin
  • Liviu F. Chibotaru
  • Irene Conti
  • Luca De Vico
  • Mickaël Delcey
  • Ignacio Fdez Galván
  • Nicolas Ferré
  • Leon Freitag
  • Marco Garavelli
  • Xuejun Gong
  • Stefan Knecht
  • Ernst D. Larsson
  • Roland Lindh
  • Marcus Lundberg
  • Per Åke Malmqvist
  • Artur Nenov
  • Jesper Norell
  • Michael Odelius
  • Massimo Olivucci
  • Thomas B. Pedersen
  • Laura Pedraza-González
  • Quan M. Phung
  • Kristine Pierloot
  • Markus Reiher
  • Igor Schapiro
  • Javier Segarra-Martí
  • Francesco Segatta
  • Luis Seijo
  • Saumik Sen
  • Dumitru Claudiu Sergentu
  • Christopher J. Stein
  • Liviu Ungur
  • Morgane Vacher
  • Alessio Valentini
  • Valera Veryazov
Show all

Summary, in English

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

Department/s

  • Computational Chemistry

Publishing year

2020

Language

English

Publication/Series

The Journal of chemical physics

Volume

152

Issue

21

Document type

Article

Publisher

American Institute of Physics (AIP)

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 0021-9606