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Atomic energy levels
J. A. Bearden,A. F. Burr +1 more
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The article was published on 1965-01-01 and is currently open access. It has received 5302 citations till now. The article focuses on the topics: Atomic energy.read more
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements.
TL;DR: Modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized.
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Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
David E. Woon,Thom H. Dunning +1 more
TL;DR: In this article, the correlationconsistent polarized core-valence basis sets (cc•pVXZ) for the atoms boron through neon have been extended to treat core and core•valence correlation effects, and the exponents of the core functions were determined by minimizing the difference between allelectron and valence only correlation energies obtained from HF+1+2 calculations on the ground states of the atoms.
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Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms
TL;DR: In this article, augmented (4d) and (5d) Gaussian basis sets are presented which provide a balanced description of the 4s23dn−2, 4s3dn−1, and 3dn configurations of transition metal atoms.
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Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
TL;DR: In this article, a series of correlation consistent basis sets have been developed for the post-d group 16-18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety.