Modern quantum chemistry with [Open]Molcas

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

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.

Detaljer

Författare
  • 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
  • Roland Lindh
  • Marcus Lundberg
  • 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
Enheter & grupper
Externa organisationer
  • Swiss Federal Institute of Technology
  • University at Buffalo
  • ETH Zürich
  • Uppsala universitet
  • Hebrew University of Jerusalem
  • Catholic University of Leuven
  • University of Siena
  • National University of Singapore
  • Stockholms universitet
  • University of Oslo
  • Nagoya University
  • Imperial College London
  • University of Nantes
  • University of Liège
  • University of Bologna
  • Aix-Marseille University
  • Autonomous University of Madrid
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysikalisk kemi
Originalspråkengelska
Artikelnummer214117
TidskriftThe Journal of chemical physics
Volym152
Utgåva nummer21
StatusPublished - 2020
PublikationskategoriForskning
Peer review utfördJa