BALOO: a Fast and Versatile Code for Accurate Multi-Reference Variational/Perturbative Calculations

Project name: 
PRIN 2010-2011
TitleBALOO: a Fast and Versatile Code for Accurate Multi-Reference Variational/Perturbative Calculations
Publication TypeJournal Article
Year of Publication2015
AuthorsCacelli, I, Ferretti, A, Prampolini, G, Barone, V
JournalJournal Chemical Theory and Computation
Pagination2024–2035
ISSN1549-9618
Abstract

We present the new BALOO package for performing multireference variational/perturbative computations for medium- to large-size systems. To this end we have introduced a number of conceptual and technical improvements including full parallelization of the code, use and manipulation of a large panel of reference orbitals, implementation of diagrammatic perturbation treatment, and computation of properties by density matrix perturbed to the first-order. A number of test cases are analyzed with special reference to electronic transitions and magnetic properties to show the versatility, effectiveness, and accuracy of BALOO. We present the new BALOO package for performing multireference variational/perturbative computations for medium- to large-size systems. To this end we have introduced a number of conceptual and technical improvements including full parallelization of the code, use and manipulation of a large panel of reference orbitals, implementation of diagrammatic perturbation treatment, and computation of properties by density matrix perturbed to the first-order. A number of test cases are analyzed with special reference to electronic transitions and magnetic properties to show the versatility, effectiveness, and accuracy of BALOO.

DOI10.1021/ct501071k