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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

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The Donostia natural orbital functional (DoNOF) software version 2.0 offers enhanced computational chemistry tools. This open-source release improves optimization, excited-state calculations, and nonlinear optical property evaluations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Natural orbital functional theory provides a powerful framework for electronic structure calculations.
  • Existing software for these calculations may lack advanced features or efficient algorithms.
  • Accurate computation of molecular properties, especially nonlinear optical responses, is crucial in materials science and drug discovery.

Purpose of the Study:

  • To introduce the second version of the Donostia natural orbital functional (DoNOF) software.
  • To enhance the capabilities of open-source natural orbital functional calculations.
  • To extend the software's utility for computing molecular properties, including nonlinear optical responses.

Main Methods:

  • Implementation of improved optimization algorithms for faster convergence.
  • Development of modules for excited-state computations and ab initio molecular dynamics.
  • Integration with the libcint library for efficient integral calculations.
  • Inclusion of a finite-field Romberg-Richardson scheme for nonlinear optical property evaluation.

Main Results:

  • DoNOF 2.0 provides enhanced computational efficiency and stability.
  • The software now supports advanced features like excited-state calculations and molecular dynamics.
  • Accurate calculation of static and higher-order hyperpolarizabilities is now possible.

Conclusions:

  • DoNOF 2.0 represents a significant advancement in open-source computational chemistry software.
  • The enhanced features enable more comprehensive studies of molecular electronic structure and properties.
  • This release facilitates research in areas requiring accurate prediction of nonlinear optical phenomena.