Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Widmark, Per‐Olof; Malmqvist, Per‐Åke; Roos, Bj�rn O.

doi:10.1007/bf01120130

Cited by 1,959 publications

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“…The primitive set 26s23p17d13f was contracted to 9s8p7d5f, 23 and this was combined with the ANO-L basis of the MOLCAS library for N, 24 contracted to 4s3p2d.…”

Section: Methods and Details Of The Calculationsmentioning

confidence: 99%

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Gagliardi¹,

Manna²,

Roos³

2003

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An attempt has been made to study the reaction between a uranium atom and a nitrogen molecule theoretically using multiconfigurational wave functions. The C 2v part of the reaction surface has been computed for several electronic states of various spin multiplicities. The system proceeds from a neutral uranium atom in its (5f) 3 (6d)(7s) 2 , 5 L ground state to the linear molecule NUN, which has a 1 S þ g ground state and uranium in a formal U(VI) oxidation state. The effect of spin-orbit coupling has been estimated at crucial points along the reaction. These preliminary results shows that the system proceeds from a quintet state for U + N 2 , via a triplet transition state to the final closed shell molecule. An eventual energy barrier for the insertion reaction is caused by the spin-orbit coupling energy.

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“…The primitive set 26s23p17d13f was contracted to 9s8p7d5f, 23 and this was combined with the ANO-L basis of the MOLCAS library for N, 24 contracted to 4s3p2d.…”

Section: Methods and Details Of The Calculationsmentioning

confidence: 99%

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Gagliardi¹,

Manna²,

Roos³

2003

Faraday Disc.

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“…For these basis sets, the standard regular correlation-consistent basis set is used for hydrogen. In addition, the IGLO-II and IGLO-III basis sets are included since these have been optimised for the calculation of NMR and have been observed previously to perform well for the calculation of core-electron excitations [60,61] as well as the basis sets of Ahlrichs [62] and a triple-zeta quality atomic natural orbital (ANO) basis set [63,64]. Here we only include widely used basis sets that are available for the majority of elements and we do not consider specially designed or modified basis sets, with the exception that the 6-31G(d,p) with uncontracted core basis functions (denoted u6-31G(d,p)) is included.…”

Section: Computational Detailsmentioning

confidence: 99%

Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies

Fouda

Besley

2017

Theor Chem Acc

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The performance of Gaussian basis sets for density functional theory-based calculations of core-electron spectroscopies is assessed. The convergence of core-electron binding energies and core-excitation energies using a range of basis sets including split-valence, correlation-consistent, polarisation-consistent and individual gauge for localised orbitals basis sets is studied. For self-consistent field calculations of core-electron binding energies and core-excitation energies of first-row elements, relatively small basis sets can accurately reproduce the values of much larger basis sets, with the IGLO basis sets performing particularly well. Calculations for the K-edge of second-row elements are more challenging, and of the smaller basis sets, pcSseg-2 has the best performance. For the correlation-consistent basis sets, inclusion of core-valence correlation functions is important, with the cc-pCVTZ basis set giving accurate results. Time-dependent density functional theory-based calculations of core-excitation energies show less sensitivity to the basis set with relatively small basis sets, such as pcSseg-1 or pcSseg-2, reproducing the values for much larger basis sets accurately. In contrast, time-dependent density functional theory calculations of X-ray emission energies are highly dependent on the basis set, but the IGLO-II, IGLO-III and pcSseg-2 basis sets provide a good level of accuracy.

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“…To address the transition metal elements, the above procedure was modified such that density matrices were obtained for several electronic states, which were then averaged to produce the natural orbitals used in the contraction. [17,18] The averaging of density matrices was also used in an alternative formulation of ANO basis sets (ANO-L) described by Roos and coworkers, [19] in which the matrix and resulting orbitals are averaged over anions and cations, atoms in electric fields and several electronic states for each atom. This produced a balanced description of hydrogen, helium, and the first row elements for properties including ionization potentials, electron affinities (EAs), and polarizabilities.…”

Section: Atomic Natural Orbital Basis Setsmentioning

confidence: 99%

Gaussian basis sets for molecular applications

Hill¹

2012

Int J of Quantum Chemistry

188

155

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The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom-centered, energy-optimized bases: atomic natural orbital, correlation consistent, polarization consistent, and def2. The terminology used for describing basis sets is briefly covered, along with an overview of the auxiliary basis sets used in a number of integral approximation techniques and an outlook on possible future directions of basis set design.

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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Cited by 1,959 publications

References 15 publications

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies

Gaussian basis sets for molecular applications

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