BALOO: a Fast and Versatile Code for Accurate Multi-Reference Variational/Perturbative Calculations
Title | BALOO: a Fast and Versatile Code for Accurate Multi-Reference Variational/Perturbative Calculations |
Publication Type | Journal Article |
Year of Publication | 2015 |
Authors | Cacelli, I, Ferretti, A, Prampolini, G, Barone, V |
Journal | Journal Chemical Theory and Computation |
Pagination | 2024–2035 |
ISSN | 1549-9618 |
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. |
DOI | 10.1021/ct501071k |