Modern quantum chemistry with [Open]Molcas

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 NenovJesper 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

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

38 Citeringar (SciVal)

Sammanfattning

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.

Originalspråkengelska
Artikelnummer214117
TidskriftThe Journal of chemical physics
Volym152
Utgåva21
DOI
StatusPublished - 2020

Ämnesklassifikation (UKÄ)

  • Fysikalisk kemi

Fingeravtryck

Utforska forskningsämnen för ”Modern quantum chemistry with [Open]Molcas”. Tillsammans bildar de ett unikt fingeravtryck.

Citera det här