MOLCAS 7: the next generation.

Aquilante, Francesco; De Vico, Luca; Ferré, Nicolas; Ghigo, Giovanni; Malmqvist, Per-Ake; Neogrády, Pavel; Bondo Pedersen, Thomas; Pitonák, Michal; Reiher, Markus; O Roos, Björn; Serrano-Andrés, Luis; Urban, Miroslav; Veryazov, Valera; Lindh, Roland

doi:10.1002/jcc.21318

Public

MOLCAS 7: the next generation.

Published in Journal of computational chemistry • Jan 15, 2010

NobleIDark:/48914/w1/20260526/2CD00D05Record on NobleID

Authors:

Francesco Aquilante

,

Luca De Vico

,

Nicolas Ferré

Abstract

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the...

Discussions