Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions

Barbieri, Pedro; Fantin, P.A.; Jorge, F.E.

doi:10.1080/00268970600899018

Cited by 124 publications

(88 citation statements)

References 37 publications

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“…For the methane molecule (CH 4 ) calculations are done at a CH-bondlength of 1.089Å using the TZP basis set of Barbieri et al [63], which we augmented by diffuse functions of Dunning and Hay [64].…”

Section: Electronic Structure Calculations For Moleculesmentioning

confidence: 99%

Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules*

Franz

2017

Eur. Phys. J. D

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Abstract. We present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term expansion. Quantum scattering calculations are presented for low energy collisions of positrons with two atomic targets (argon and krypton) and two molecular targets (nitrogen and methane). For collision energies below the threshold for Positronium formation our calculations of scattering cross sections are in good agreement with recent data sets from experiments and theory.

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Section: Electronic Structure Calculations For Moleculesmentioning

confidence: 99%

Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules*

Franz

2017

Eur. Phys. J. D

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“…The molecular orbitals, which were used in the scattering calculations to represent the target electron density, are generated with the B3LYP functional and the TZP basis set of Barbieri et al [48], which we augmented by diffuse functions of Dunning and Hay [46].…”

Section: Electronic Structure Calculations For Moleculesmentioning

confidence: 99%

Do positrons measure atomic and molecular diameters?

2016

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Abstract. We report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α/r 4 ) while the short-range interaction is modeled by two different forms of electron -positron correlation potential (Boroński-Nieminen and Quantum Monte Carlo potentials). The results of both approaches agree quite well with the recent theoretical and measured values. Based on the present and previous theoretical and experimental data we discuss some systematics observed in integral scattering cross-sections below the positronium formation threshold. In particular we point out on the correlation between the values of scattering cross-sections and atomic dimensions.

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“…A larger basis set was used to perform energy calculations, consisting of the Wachters basis set for the cobalt center and the TZVP basis set of Barbieri et al for the remaining atoms. 64,65 Orbitals and spin density plots were visualized and rendered using Chemcraft. 66 Initially, spin density calculations on the doubly reduced species 3 were performed with no restrictions, however, this lead to spin contamination (S 2 = 1.038).…”

Section: Dft Calculationsmentioning

confidence: 99%

Structural and electronic characterization of multi-electron reduced naphthalene (BIAN) cobaloximes

2015

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Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions

Cited by 124 publications

References 37 publications

Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules*

Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules*

Do positrons measure atomic and molecular diameters?

Structural and electronic characterization of multi-electron reduced naphthalene (BIAN) cobaloximes

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