Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
David E. Woon,Thorn H. Dunning +1 more
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TLDR
In this paper, a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α1), quadrupole(α2), and octopole (β) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar were presented.Citations
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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.
Journal ArticleDOI
Basis-set convergence of correlated calculations on water
TL;DR: In this paper, the basis-set convergence of the electronic correlation energy in the water molecule is investigated at the second-order Mo/ller-Plesset level and at the coupled-cluster singles-and-doubles level with and without perturbative triples corrections applied.
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Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
TL;DR: In this paper, correlation consistent and augmented correlation consistent basis sets for the third row main group atoms gallium through krypton were determined for the gallium atom, and the results showed good convergence to an apparent complete basis set limit.
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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.
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Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
TL;DR: In this article, the second-order Moller-Plesset perturbation theory (MP2) correlation energy with the cardinal number X is investigated for the correlation consistent basis-set series cc-pVXZ and cc-PV(X+d)Z.
References
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Journal ArticleDOI
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
Journal ArticleDOI
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
Book
Physics at Surfaces
TL;DR: Physics at Surfaces as discussed by the authors is a unique graduate-level introduction to the physics and chemical physics of solid surfaces and atoms and molecules that interact with solid surfaces, and it provides a synthesis of the entire field of surface physics from the perspective of a modern condensed matter physicist with a healthy interest in chemical physics.
Journal ArticleDOI
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
TL;DR: In this article, the Brueckner coupled-cluster (BCCD) method with single and double excitations from a closed-shell reference function (CCSD) and the corresponding quadratic configuration interaction method (QCISD) are formulated in terms of quantities which can be computed directly from the two-electron integrals in AO basis.