DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals

The Journal of Chemical Physics 2026

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Authors: Juan Felipe Huan Lew-Yee, Ion Mitxelena, Jorge M. del Campo, Mario Piris
DOI: 10.1063/5.0316927
Cited by: 3
References: 76

Abstract

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.

Fields of Study & Subjects

Nonlinear Optical Materials Research Molecular spectroscopy and chirality Advanced Chemical Physics Studies

Publication details

Journal / source
The Journal of Chemical Physics
Publisher
AIP Publishing
Volume
164
Issue
7
Publication date
18 February 2026
Language
EN