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Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons54404

Zhang,  Igor Ying
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21998

Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;
Key Laboratory of Quantum Information, University of Science and Technology of China;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21379

Blum,  Volker
Theory, Fritz Haber Institute, Max Planck Society;
Duke University, MEMS Department, Durham, NC 27708, USA;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

1367-2630_15_12_123033.pdf
(Publisher version), 2MB

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Citation

Zhang, I. Y., Ren, X., Rinke, P., Blum, V., & Scheffler, M. (2013). Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics, 15(12): 123033. doi:10.1088/1367-2630/15/12/123033.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-C57E-3
Abstract
We present a series of numerically tabulated atom-centered orbital (NAO) basis sets with valence-correlation consistency (VCC), termed NAO-VCC-nZ. Here the index \nZ" refers to the number of basis functions used for the valence shell with n = 2, 3, 4, 5. These basis sets are constructed analogous to Dunning's cc-pVnZ, but utilize the more exible shape of NAOs. Moreover, an additional group of (sp) basis functions, called enhanced minimal basis, is established in NAO-VCC-nZ, increasing the contribution of the s and p functions to achieve the valence-correlation consistency. NAO-VCC-nZ basis sets are generated by minimizing the frozen-core RPA total energies of individual atoms from H to Ar. We demonstrate that NAO-VCC-nZ basis sets are suitable for converging electronic total-energy calculations based on valenceonly (frozen-core) correlation methods which contain explicit sums over unoccupied states (e.g., the random-phase approximation (RPA) or second order Mller-Plesset perturbation theory (MP2)). The basis set incompleteness error, including the basis set superposition error, can be gradually reduced with the increase of the index \n", and can be removed using two-point extrapolation schemes.