The correlation consistent basis sets (cc-pVnZ with n = D, T, Q, 5) for the Ga–Br elements have been redesigned, tuning the sets for use for density functional approximations. Steps to redesign these basis sets for an improved correlation energy recovery and efficiency include truncation of higher angular momentum functions, recontraction of basis set coefficients, and reoptimization of basis set exponents. These redesigned basis sets are compared with conventional cc-pVnZ basis sets and other basis sets, which are, in principle, designed to achieve systematic improvement with respect to increasing basis set size. The convergence of atomic energies, bond lengths, bond dissociation energies, and enthalpies of formation to the Kohn–Sham limit is improved relative to other basis sets where convergence to the Kohn–Sham limit is typically not observed.
Skip Nav Destination
,
CHORUS
Article navigation
28 February 2024
Research Article|
February 22 2024
Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br) Available to Purchase
Special Collection:
John Perdew Festschrift
John J. Determan
;
John J. Determan
a)
(Conceptualization, Investigation, Methodology, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Western Illinois University
, Macomb, Illinois 61455, USA
Search for other works by this author on:
Angela K. Wilson
Angela K. Wilson
b)
(Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Resources, Writing – original draft, Writing – review & editing)
2
Department of Chemistry, Michigan State University
, East Lansing, Michigan 48824, USA
b)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
John J. Determan
1,a)
Angela K. Wilson
2,b)
1
Department of Chemistry, Western Illinois University
, Macomb, Illinois 61455, USA
2
Department of Chemistry, Michigan State University
, East Lansing, Michigan 48824, USA
b)Author to whom correspondence should be addressed: [email protected]
a)
Email: [email protected]
J. Chem. Phys. 160, 084105 (2024)
Article history
Received:
September 18 2023
Accepted:
January 02 2024
Citation
John J. Determan, Angela K. Wilson; Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br). J. Chem. Phys. 28 February 2024; 160 (8): 084105. https://doi.org/10.1063/5.0176964
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Related Content
Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)
J. Chem. Phys. (August 2019)
High accuracy ab initio potential energy surface for the H2O–H van der Waals dimer
J. Chem. Phys. (September 2021)
Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
J. Chem. Phys. (June 2020)
LANL2DZ basis sets recontracted in the framework of density functional theory
J. Chem. Phys. (September 2006)