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Title: Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)
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.  more » « less
Award ID(s):
2154526
PAR ID:
10554468
Author(s) / Creator(s):
;
Publisher / Repository:
American Physical Society
Date Published:
Journal Name:
The Journal of Chemical Physics
Volume:
160
Issue:
8
ISSN:
0021-9606
Page Range / eLocation ID:
084105
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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