Atomic orbital basis sets

Jensen, Frank

doi:10.1002/wcms.1123

Cited by 210 publications

(208 citation statements)

References 126 publications

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“…Sci. 73 In principle, it is desirable to use an extremely large basis set that lies near the CBS limit. Unfortunately, the unfavorable scaling of computational demands with the number of virtual orbitals (vide supra) requires that truncated basis sets must be used in practice, which leads to basis set incompleteness error (BSIE).…”

Section: Atomic Orbital Basis Setsmentioning

confidence: 99%

Wavefunction methods for the accurate characterization of water clusters

Howard

Tschumper

2013

WIREs Comput Mol Sci

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Although the first ab initio Hartree-Fock computations of the water dimer were reported more than four decades ago, the detailed characterization of water clusters with sophisticated electronic structure techniques remains an important and vibrant area of research. The field of computational quantum chemistry has made significant advances since those pioneering studies. Geometry optimizations of the water dimer can now be carried out at the CCSDTQ level, and CCSD(T) energies can be computed with the aug-cc-pVTZ basis for clusters as large as (H 2 O) 17 . Some of these high-level studies are starting to reveal that the electronic structure is harder to describe for some hydrogen bonds than others. For example, discrepancies between MP2 and CCSD(T) energetics tend to increase when there are qualitative differences in the hydrogen-bonding networks of the water clusters being studied. This review highlights the recent and exciting work in this area and provides an overview of popular strategies for generating reliable properties and benchmark quality energetics for water clusters with correlated wavefunction methods. C 2013 John Wiley & Sons, Ltd.

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Section: Atomic Orbital Basis Setsmentioning

confidence: 99%

Wavefunction methods for the accurate characterization of water clusters

Howard

Tschumper

2013

WIREs Comput Mol Sci

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“…[1][2][3] Simply addressing this problem by using the largest possible basis results in poor efficiency and is restrictive in terms of tractable system size; hence, families of basis sets that systematically approach the complete basis set (CBS) limit have been developed. This behavior can then be exploited by extrapolating results in, for example, the maximum angular momentum found in the basis (see Refs.…”

Section: Introductionmentioning

confidence: 99%

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Hill

Peterson

2017

The Journal of Chemical Physics

186

144

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The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes The Journal of Chemical Physics 147, 134106 (2017) (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

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“…[1][2][3] Since the introduction of the correlation consistent family of basis sets, 4 this error has been effectively addressed by any number of extrapolation strategies to an estimated complete basis set (CBS) for a given correlation method (see, e.g., Refs. 5-7).…”

Section: Introductionmentioning

confidence: 99%