Related Experiment Video
Updated: Feb 20, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals
Juan Felipe Huan Lew-Yee1,2,3, Ion Mitxelena4, Jorge M Del Campo2
1Donostia International Physics Center (DIPC), 20018 Donostia, Spain.
None:
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.
More Related Videos
Related Concept Videos
Nuclear Overhauser Enhancement (NOE)
Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
Molecular Orbital Theory II
Atomic Orbitals
Molecular Orbital Theory I
The Energies of Atomic Orbitals

