title: BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.
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.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa , Via Moruzzi 3, I-56124 Pisa, Pisa, Italy.|Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Pisa, Italy.
authors.forename: Ivo
authors.initials: I
authors.lastname: Cacelli
authors.affiliation: Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Pisa, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Ferretti
authors.affiliation: Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Pisa, Italy.
authors.forename: Giacomo
authors.initials: G
authors.lastname: Prampolini
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56125 Pisa, Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone