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Efficient Diffuse Basis Sets for Density Functional Theory
Open accessAbstract
Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis sets of Dunning and co-workers, where x = D, T, Q, ..., yields the previously proposed "minimally augmented" basis sets, called maug-cc-pV(x+d)Z. Here, we present extensive and systematic tests of these basis sets for density functional calculations of chemical reaction barrier heights, hydrogen bond energies, electron affinities, ionization potentials, and atomization energies. The tests show that the maug-cc-pV(x+d)Z basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.
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Cited by
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Self-citationMinimally augmented Karlsruhe basis sets
Zheng, J., Xu, X., & Truhlar, D. G. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-010-0846-z · Cited by 1,067
Self-citationPescitelli, G., & Bruhn, T. (2016) · Chirality · doi:10.1002/chir.22600 · Cited by 600
Papajak, E., & Truhlar, D. G. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct1005533 · Cited by 272
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Metadata
- Authors
- Papajak, E., & Truhlar, D. G.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-02-16
- Volume
- 6
- Issue
- 3
- Pages
- 597-601
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2056526883
- Cited by
- 174
- References
- 0
- FWCI
- 8.79
- Type
- journal article
- Language
- en
- Open access
- hybrid
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