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Lew-Yee, Juan Felipe Huan; Mitxelena, Ion; del Campo, Jorge M.; Piris, Mario
DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals Journal Article
In: vol. 164, no. 7, 2026, ISSN: 1089-7690.
Abstract | Links | BibTeX | Tags: Nof-KF
@article{Lew-Yee2026,
title = {DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals},
author = {Juan Felipe Huan Lew-Yee and Ion Mitxelena and Jorge M. del Campo and Mario Piris},
doi = {10.1063/5.0316927},
issn = {1089-7690},
year = {2026},
date = {2026-02-21},
urldate = {2026-02-21},
volume = {164},
number = {7},
publisher = {AIP Publishing},
abstract = {<jats:p>In this work, we present the second version of the Donostia natural orbital functional software, an open-source program for natural orbital functional calculations. The new release incorporates improved optimization algorithms, capabilities for excited-state computations, support for ab initio molecular dynamics, and integration with the libcint library. DoNOF 2.0 also extends its property toolbox by enabling the evaluation of nonlinear optical responses, including static polarizabilities and higher-order hyperpolarizabilities via a finite-field Romberg–Richardson scheme.</jats:p>},
keywords = {Nof-KF},
pubstate = {published},
tppubtype = {article}
}
<jats:p>In this work, we present the second version of the Donostia natural orbital functional software, an open-source program for natural orbital functional calculations. The new release incorporates improved optimization algorithms, capabilities for excited-state computations, support for ab initio molecular dynamics, and integration with the libcint library. DoNOF 2.0 also extends its property toolbox by enabling the evaluation of nonlinear optical responses, including static polarizabilities and higher-order hyperpolarizabilities via a finite-field Romberg–Richardson scheme.</jats:p>