< Terug naar vorige pagina

Publicatie

Modern quantum chemistry with [Open]Molcas

Tijdschriftbijdrage - Tijdschriftartikel

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.
Tijdschrift: Journal of Chemical Physics
ISSN: 0021-9606
Issue: 21
Volume: 152
Jaar van publicatie:2020
BOF-keylabel:ja
IOF-keylabel:ja
BOF-publication weight:1
CSS-citation score:4
Auteurs:International
Authors from:Higher Education
Toegankelijkheid:Open