Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Optimized Slater-type basis sets for the elements 1-118.

E Van Lenthe1, E J Baerends

  • 1Afdeling Theoretische Chemie, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands. vanlenthe@sm.com

Journal of Computational Chemistry
|May 22, 2003
PubMed
Summary

This study evaluates Slater type basis sets for atomic and molecular calculations up to element 118. Optimized basis sets offer high accuracy for relativistic calculations, with errors comparable to relativistic effects themselves.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules.

Physical chemistry chemical physics : PCCP·2022
Same author

The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential.

Journal of chemical theory and computation·2019
Same author

A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions.

The Journal of chemical physics·2018
Same author

From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.

Physical chemistry chemical physics : PCCP·2017
Same author

Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory.

The Journal of chemical physics·2017
Same author

On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies.

The Journal of chemical physics·2016

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Relativistic Effects in Atoms and Molecules

Background:

  • Slater type basis sets are crucial for accurate quantum chemical calculations.
  • Optimizing basis sets for relativistic equations like zeroth-order regular approximation (ZORA) is essential for heavy elements.
  • Understanding basis set errors is key to reliable computational chemistry results.

Purpose of the Study:

  • To assess the performance of various Slater type basis sets (double-zeta to quadruple-zeta quality) for neutral atoms and diatomic oxides.
  • To evaluate basis set accuracy in scalar relativistic zeroth-order regular approximated (ZORA) calculations.
  • To determine optimal basis set choices for achieving high accuracy in atomic and molecular property calculations.

Main Methods:

Related Experiment Videos

  • Optimization of Slater type function exponents for scalar relativistic ZORA equations.
  • Testing of basis sets in neutral atomic calculations, focusing on valence spinor energies.
  • Evaluation of basis sets in molecular calculations of atomization energies for 118 diatomic oxides.

Main Results:

  • Quadruple-zeta quality all-electron basis sets yield minimal atomic basis set errors (0.03 kcal/mol), lower than ZORA vs. Dirac equation differences (0.16 kcal/mol).
  • Triple-zeta quality basis sets with two polarization functions achieve high accuracy (1-2 kcal/mol error) for diatomic oxide atomization energies compared to larger benchmark sets.
  • Double-zeta quality basis sets show significantly larger errors (approx. 20 kcal/mol) for molecular calculations.

Conclusions:

  • Optimized Slater type basis sets, particularly triple-zeta with polarization functions, provide accurate results for relativistic calculations of atoms and molecules.
  • Basis set quality significantly impacts accuracy, with larger sets and polarization functions being crucial for heavy elements and molecular properties.
  • Frozen core basis sets offer comparable molecular accuracy to all-electron sets, but introduce larger errors when spin-orbit coupling is considered for heavy elements.